3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid

C17H22O4 — CID 20752878

IUPAC3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O4/c18-16(19)11-15(10-13-6-4-5-7-13)17(20)21-12-14-8-2-1-3-9-14/h1-3,8-9,13,15H,4-7,10-12H2,(H,18,19)
InChIKeyWQZUZVXBTJWRKP-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.40
Rot. Bonds7

About 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid

3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 20752878) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID20752878
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O4/c18-16(19)11-15(10-13-6-4-5-7-13)17(20)21-12-14-8-2-1-3-9-14/h1-3,8-9,13,15H,4-7,10-12H2,(H,18,19)
InChIKeyWQZUZVXBTJWRKP-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
CID 70043914
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid (CID 20752878) is 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid is O=C(O)CC(CC1CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is WQZUZVXBTJWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-16(19)11-15(10-13-6-4-5-7-13)17(20)21-12-14-8-2-1-3-9-14/h1-3,8-9,13,15H,4-7,10-12H2,(H,18,19).
What are the key properties of 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 20752878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).