(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid

C12H12ClNO4 — CID 142490807

IUPAC(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C1OCN(C(=O)O)[C@H]1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c13-9-4-1-8(2-5-9)3-6-10-11(15)18-7-14(10)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyJRDXXPAFNJNIFU-JTQLQIEISA-N
MW269.68 g/mol
LogP2.14
Rot. Bonds3

About (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 142490807) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID142490807
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C1OCN(C(=O)O)[C@H]1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4/c13-9-4-1-8(2-5-9)3-6-10-11(15)18-7-14(10)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyJRDXXPAFNJNIFU-JTQLQIEISA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
3-(3-benzyl-5-oxo-1,3-oxazolidin-4-yl)propanoic acid
CID 150720596
1-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376864
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060253
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
CID 170308609
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
(4S)-3-[3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122642087

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid (CID 142490807) is (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid is O=C1OCN(C(=O)O)[C@H]1CCc1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is JRDXXPAFNJNIFU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-4-1-8(2-5-9)3-6-10-11(15)18-7-14(10)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-chlorophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 142490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).