4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid

C16H21NO4 — CID 129402468

IUPAC4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)N[C@@H]1CCCOCC1
InChIInChI=1S/C16H21NO4/c18-15(17-14-2-1-10-21-11-9-14)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,1-2,5,8-11H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyIGEAKKZXRFOAIC-CQSZACIVSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds5

About 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid

4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 129402468) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID129402468
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)N[C@@H]1CCCOCC1
InChIInChI=1S/C16H21NO4/c18-15(17-14-2-1-10-21-11-9-14)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,1-2,5,8-11H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyIGEAKKZXRFOAIC-CQSZACIVSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-N-(oxan-4-yl)propanamide
CID 175666639
4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
CID 167903896
N-cyclopropyl-3-(4-morpholin-4-ylphenyl)propanamide
CID 110647271
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
3-[4-[3-(oxan-4-ylamino)-3-oxopropyl]phenoxy]propyl carbamate
CID 173014572
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
4-[3-oxo-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propyl]benzoic acid
CID 119179640
N-cyclopentyl-3-(4-propan-2-ylphenyl)propanamide
CID 19221387
3-(4-chlorophenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
CID 108556607
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid (CID 129402468) is 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)N[C@@H]1CCCOCC1.
What is the InChIKey of 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is IGEAKKZXRFOAIC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(17-14-2-1-10-21-11-9-14)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,1-2,5,8-11H2,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 129402468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).