(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide

C12H16ClNO2 — CID 140777066

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide
SMILESCC(C(N)=O)[C@@H](CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-8(12(14)16)10(7-15)6-9-2-4-11(13)5-3-9/h2-5,8,10,15H,6-7H2,1H3,(H2,14,16)/t8?,10-/m1/s1
InChIKeyNQWFAXQHUSKTHX-LHIURRSHSA-N
MW241.72 g/mol
LogP1.61
Rot. Bonds5

About (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide

(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide (PubChem CID 140777066) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide
PubChem CID140777066
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide
SMILESCC(C(N)=O)[C@@H](CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-8(12(14)16)10(7-15)6-9-2-4-11(13)5-3-9/h2-5,8,10,15H,6-7H2,1H3,(H2,14,16)/t8?,10-/m1/s1
InChIKeyNQWFAXQHUSKTHX-LHIURRSHSA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
(S)-Baclofen
CID 44600
(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
CID 45105064
(3R)-3-(2,4-dichlorophenyl)-N,5-dihydroxypentanamide
CID 45105065
5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
CID 4685477
(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
CID 45105066
(3S)-3-(2,4-dichlorophenyl)-N,5-dihydroxypentanamide
CID 45103524
3-(2,4-dichlorophenyl)-N,5-dihydroxypentanamide
CID 75091276
(R)-3-(4-chlorophenyl) glutaric acid monoamide
CID 720637
4-Amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid
CID 45038188
3-Carbamoyl-3-(2,4-dichlorophenyl)propanoic acid
CID 83553255

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide (CID 140777066) is (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide is CC(C(N)=O)[C@@H](CO)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide?
The InChIKey is NQWFAXQHUSKTHX-LHIURRSHSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(12(14)16)10(7-15)6-9-2-4-11(13)5-3-9/h2-5,8,10,15H,6-7H2,1H3,(H2,14,16)/t8?,10-/m1/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide?
(3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide has a molecular weight of 241.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 140777066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).