2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid

C12H12ClNO4 — CID 117002175

IUPAC2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
SMILESO=C(O)CC1COC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-2-1-3-10(5-9)14-6-8(4-11(15)16)7-18-12(14)17/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyULGWHDCOOIIJIB-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.39
Rot. Bonds3

About 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid

2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid (PubChem CID 117002175) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
PubChem CID117002175
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
SMILESO=C(O)CC1COC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-2-1-3-10(5-9)14-6-8(4-11(15)16)7-18-12(14)17/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyULGWHDCOOIIJIB-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011573
2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060184
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
CID 117002275
5-(2-aminoethyl)-3-phenyl-1,3-oxazinan-2-one
CID 117002393
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
2-[2-oxo-3-(2-phenylethyl)-1,3-oxazinan-5-yl]acetic acid
CID 117002155
5-(2-chloroethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one
CID 19911452
methyl 2-[(4S)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 122373868
2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002150
N-[[(5R)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]adamantane-1-carboxamide
CID 40926285
2-[3-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]acetic acid
CID 115003677
2-[8-[(3-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606153

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid (CID 117002175) is 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid is O=C(O)CC1COC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid?
The InChIKey is ULGWHDCOOIIJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-2-1-3-10(5-9)14-6-8(4-11(15)16)7-18-12(14)17/h1-3,5,8H,4,6-7H2,(H,15,16).
What are the key properties of 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid?
2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid has a molecular weight of 269.68 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid is sourced from PubChem (CID 117002175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).