tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate

C26H34ClN3O4 — CID 165115248

IUPACtert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(N)c1OCc1c(C2CCOCC2)ccnc1Cl
InChIInChI=1S/C26H34ClN3O4/c1-16-11-18(19-13-30(14-19)25(31)34-26(2,3)4)12-22(28)23(16)33-15-21-20(5-8-29-24(21)27)17-6-9-32-10-7-17/h5,8,11-12,17,19H,6-7,9-10,13-15,28H2,1-4H3
InChIKeyNSZFACZGJMSPCT-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.43
Rot. Bonds5

About tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate

tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate (PubChem CID 165115248) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
PubChem CID165115248
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(N)c1OCc1c(C2CCOCC2)ccnc1Cl
InChIInChI=1S/C26H34ClN3O4/c1-16-11-18(19-13-30(14-19)25(31)34-26(2,3)4)12-22(28)23(16)33-15-21-20(5-8-29-24(21)27)17-6-9-32-10-7-17/h5,8,11-12,17,19H,6-7,9-10,13-15,28H2,1-4H3
InChIKeyNSZFACZGJMSPCT-UHFFFAOYSA-N
XLogP5.43
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
CID 164545499
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
CID 167142011
tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane
CID 142523997
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate
CID 170736467
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate (CID 165115248) is tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate is Cc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(N)c1OCc1c(C2CCOCC2)ccnc1Cl.
What is the InChIKey of tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate?
The InChIKey is NSZFACZGJMSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-16-11-18(19-13-30(14-19)25(31)34-26(2,3)4)12-22(28)23(16)33-15-21-20(5-8-29-24(21)27)17-6-9-32-10-7-17/h5,8,11-12,17,19H,6-7,9-10,13-15,28H2,1-4H3.
What are the key properties of tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate?
tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate has a molecular weight of 488.03 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 165115248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).