(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C23H25N3O5 — CID 68823864

IUPAC(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(CNC(=O)c1ccccc1Oc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C23H25N3O5/c27-21(25-15-12-16-10-11-17(13-15)26(16)23(29)30)14-24-22(28)19-8-4-5-9-20(19)31-18-6-2-1-3-7-18/h1-9,15-17H,10-14H2,(H,24,28)(H,25,27)(H,29,30)/t15?,16-,17+
InChIKeyIDQMEBZOESTJNG-ALOPSCKCSA-N
MW423.47 g/mol
LogP3.00
Rot. Bonds6

About (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 68823864) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID68823864
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(CNC(=O)c1ccccc1Oc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C23H25N3O5/c27-21(25-15-12-16-10-11-17(13-15)26(16)23(29)30)14-24-22(28)19-8-4-5-9-20(19)31-18-6-2-1-3-7-18/h1-9,15-17H,10-14H2,(H,24,28)(H,25,27)(H,29,30)/t15?,16-,17+
InChIKeyIDQMEBZOESTJNG-ALOPSCKCSA-N
XLogP3.00
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-phenoxybenzamide
CID 91772754
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 16625912
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenoxybenzamide
CID 120945515
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(propylamino)benzamide
CID 62168218
N-[(2-methyl-6-oxopiperidin-4-yl)methyl]-2-phenoxybenzamide
CID 126830430
prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76595836
2-(cyclopropylcarbamoylamino)-N-(2-phenoxyphenyl)acetamide
CID 113000974
N-[2-(cyclopentylamino)-2-oxoethyl]-2-methylbenzamide
CID 18106161
2-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 4788216
N-[2-oxo-2-(2-phenoxyanilino)ethyl]cyclopropanecarboxamide
CID 42697207
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
N-cyclopropyl-2-[[2-oxo-2-(2-phenoxyanilino)ethyl]amino]benzamide
CID 18144260

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 68823864) is (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(CNC(=O)c1ccccc1Oc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IDQMEBZOESTJNG-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-21(25-15-12-16-10-11-17(13-15)26(16)23(29)30)14-24-22(28)19-8-4-5-9-20(19)31-18-6-2-1-3-7-18/h1-9,15-17H,10-14H2,(H,24,28)(H,25,27)(H,29,30)/t15?,16-,17+.
What are the key properties of (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[2-[(2-phenoxybenzoyl)amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 68823864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).