(3S)-3-(4-cyanophenyl)pentanoic acid

C12H13NO2 — CID 46932273

IUPAC(3S)-3-(4-cyanophenyl)pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO2/c1-2-10(7-12(14)15)11-5-3-9(8-13)4-6-11/h3-6,10H,2,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyUXLJEVZORYBAON-JTQLQIEISA-N
MW203.24 g/mol
LogP2.53
Rot. Bonds4

About (3S)-3-(4-cyanophenyl)pentanoic acid

(3S)-3-(4-cyanophenyl)pentanoic acid (PubChem CID 46932273) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)pentanoic acid
PubChem CID46932273
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3S)-3-(4-cyanophenyl)pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO2/c1-2-10(7-12(14)15)11-5-3-9(8-13)4-6-11/h3-6,10H,2,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyUXLJEVZORYBAON-JTQLQIEISA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
ethane;3-phenylpentanoic acid
CID 142147200
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)pentanoic acid?
The IUPAC name of (3S)-3-(4-cyanophenyl)pentanoic acid (CID 46932273) is (3S)-3-(4-cyanophenyl)pentanoic acid.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)pentanoic acid?
The canonical SMILES for (3S)-3-(4-cyanophenyl)pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of (3S)-3-(4-cyanophenyl)pentanoic acid?
The InChIKey is UXLJEVZORYBAON-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-10(7-12(14)15)11-5-3-9(8-13)4-6-11/h3-6,10H,2,7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)pentanoic acid?
(3S)-3-(4-cyanophenyl)pentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)pentanoic acid is sourced from PubChem (CID 46932273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).