3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C26H29N3O5 — CID 152602158

IUPAC3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H29N3O5/c30-24(20-14-28(15-20)26(33)34-16-17-4-2-1-3-5-17)27-21-8-6-18(7-9-21)19-12-22-10-11-23(13-19)29(22)25(31)32/h1-9,19-20,22-23H,10-16H2,(H,27,30)(H,31,32)
InChIKeyYXTNOVRIYIDLOH-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.28
Rot. Bonds5

About 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 152602158) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID152602158
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H29N3O5/c30-24(20-14-28(15-20)26(33)34-16-17-4-2-1-3-5-17)27-21-8-6-18(7-9-21)19-12-22-10-11-23(13-19)29(22)25(31)32/h1-9,19-20,22-23H,10-16H2,(H,27,30)(H,31,32)
InChIKeyYXTNOVRIYIDLOH-UHFFFAOYSA-N
XLogP4.28
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 152602158) is 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(Nc1ccc(C2CC3CCC(C2)N3C(=O)O)cc1)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YXTNOVRIYIDLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c30-24(20-14-28(15-20)26(33)34-16-17-4-2-1-3-5-17)27-21-8-6-18(7-9-21)19-12-22-10-11-23(13-19)29(22)25(31)32/h1-9,19-20,22-23H,10-16H2,(H,27,30)(H,31,32).
What are the key properties of 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 152602158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).