1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane

C20H29ClFNO4 — CID 145111822

IUPAC1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cccc(Cl)c1F.CCC
InChIInChI=1S/C17H21ClFNO4.C3H8/c1-17(2,3)24-16(22)20-9-5-8-13(20)15(21)23-10-11-6-4-7-12(18)14(11)19;1-3-2/h4,6-7,13H,5,8-10H2,1-3H3;3H2,1-2H3
InChIKeyIZZKISRNIPCICA-UHFFFAOYSA-N
MW401.91 g/mol
LogP5.34
Rot. Bonds3

About 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane

1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane (PubChem CID 145111822) has the molecular formula C20H29ClFNO4 and a molecular weight of 401.91 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
PubChem CID145111822
Molecular FormulaC20H29ClFNO4
Molecular Weight401.91 g/mol
Exact Mass401.18
IUPAC Name1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cccc(Cl)c1F.CCC
InChIInChI=1S/C17H21ClFNO4.C3H8/c1-17(2,3)24-16(22)20-9-5-8-13(20)15(21)23-10-11-6-4-7-12(18)14(11)19;1-3-2/h4,6-7,13H,5,8-10H2,1-3H3;3H2,1-2H3
InChIKeyIZZKISRNIPCICA-UHFFFAOYSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
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CID 155769942
CID 155769942
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
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ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
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CID 97173162
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane?
The IUPAC name of 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane (CID 145111822) is 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane?
The canonical SMILES for 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane is CC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cccc(Cl)c1F.CCC.
What is the InChIKey of 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane?
The InChIKey is IZZKISRNIPCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO4.C3H8/c1-17(2,3)24-16(22)20-9-5-8-13(20)15(21)23-10-11-6-4-7-12(18)14(11)19;1-3-2/h4,6-7,13H,5,8-10H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane?
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane has a molecular weight of 401.91 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane is sourced from PubChem (CID 145111822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).