tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine

C80H102Cl2F3N15O17S — CID 158411962

IUPACtert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine
SMILESCC(C)(C)OC(=O)N1CC(CF)C1.CC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(CF)C2)cn1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)cn1.FCC1CNC1
InChIInChI=1S/C26H24ClFN6O3.C22H18ClN5O4.C10H19NO5S.C9H16FNO2.C9H17NO3.C4H8FN/c1-32-14-20(11-31-32)19-6-18-7-22(25(36)30-9-16-2-4-21(27)5-3-16)26(37)34(24(18)29-10-19)15-23(35)33-12-17(8-28)13-33;1-27-11-16(10-26-27)15-6-14-7-18(21(31)25-8-13-2-4-17(23)5-3-13)22(32)28(12-19(29)30)20(14)24-9-15;1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14;1-9(2,3)13-8(12)11-5-7(4-10)6-11;1-9(2,3)13-8(12)10-4-7(5-10)6-11;5-1-4-2-6-3-4/h2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,30,36);2-7,9-11H,8,12H2,1H3,(H,25,31)(H,29,30);8H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7,11H,4-6H2,1-3H3;4,6H,1-3H2
InChIKeyGZKPEORWHQEUIW-UHFFFAOYSA-N
MW1705.75 g/mol
LogP8.95
Rot. Bonds19

About tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine

tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine (PubChem CID 158411962) has the molecular formula C80H102Cl2F3N15O17S and a molecular weight of 1705.75 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine
PubChem CID158411962
Molecular FormulaC80H102Cl2F3N15O17S
Molecular Weight1705.75 g/mol
Exact Mass1703.66
IUPAC Nametert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine
SMILESCC(C)(C)OC(=O)N1CC(CF)C1.CC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(CF)C2)cn1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)cn1.FCC1CNC1
InChIInChI=1S/C26H24ClFN6O3.C22H18ClN5O4.C10H19NO5S.C9H16FNO2.C9H17NO3.C4H8FN/c1-32-14-20(11-31-32)19-6-18-7-22(25(36)30-9-16-2-4-21(27)5-3-16)26(37)34(24(18)29-10-19)15-23(35)33-12-17(8-28)13-33;1-27-11-16(10-26-27)15-6-14-7-18(21(31)25-8-13-2-4-17(23)5-3-13)22(32)28(12-19(29)30)20(14)24-9-15;1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14;1-9(2,3)13-8(12)11-5-7(4-10)6-11;1-9(2,3)13-8(12)10-4-7(5-10)6-11;5-1-4-2-6-3-4/h2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,30,36);2-7,9-11H,8,12H2,1H3,(H,25,31)(H,29,30);8H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7,11H,4-6H2,1-3H3;4,6H,1-3H2
InChIKeyGZKPEORWHQEUIW-UHFFFAOYSA-N
XLogP8.95
TPSA385.48 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.75
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine?
The IUPAC name of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine (CID 158411962) is tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine?
The canonical SMILES for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine is CC(C)(C)OC(=O)N1CC(CF)C1.CC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(CF)C2)cn1.Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)O)cn1.FCC1CNC1.
What is the InChIKey of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine?
The InChIKey is GZKPEORWHQEUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3.C22H18ClN5O4.C10H19NO5S.C9H16FNO2.C9H17NO3.C4H8FN/c1-32-14-20(11-31-32)19-6-18-7-22(25(36)30-9-16-2-4-21(27)5-3-16)26(37)34(24(18)29-10-19)15-23(35)33-12-17(8-28)13-33;1-27-11-16(10-26-27)15-6-14-7-18(21(31)25-8-13-2-4-17(23)5-3-13)22(32)28(12-19(29)30)20(14)24-9-15;1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14;1-9(2,3)13-8(12)11-5-7(4-10)6-11;1-9(2,3)13-8(12)10-4-7(5-10)6-11;5-1-4-2-6-3-4/h2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,30,36);2-7,9-11H,8,12H2,1H3,(H,25,31)(H,29,30);8H,5-7H2,1-4H3;7H,4-6H2,1-3H3;7,11H,4-6H2,1-3H3;4,6H,1-3H2.
What are the key properties of tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine?
tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine has a molecular weight of 1705.75 g/mol, XLogP of 8.95, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3-(fluoromethyl)azetidine is sourced from PubChem (CID 158411962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).