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

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Related Compounds

benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate
CID 90012300
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl 4-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 42880782
benzyl 3-(oxetan-3-ylcarbamoyl)azetidine-1-carboxylate
CID 142435325
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

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).