(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

C14H16ClNO4 — CID 139669353

IUPAC(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)N2C(=O)C(C)Cl)cc1
InChIInChI=1S/C14H16ClNO4/c1-9(15)13(17)16-11(8-20-14(16)18)7-10-3-5-12(19-2)6-4-10/h3-6,9,11H,7-8H2,1-2H3/t9?,11-/m0/s1
InChIKeyFMJWHMCUQRJOHS-UMJHXOGRSA-N
MW297.74 g/mol
LogP2.21
Rot. Bonds4

About (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 139669353) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID139669353
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)N2C(=O)C(C)Cl)cc1
InChIInChI=1S/C14H16ClNO4/c1-9(15)13(17)16-11(8-20-14(16)18)7-10-3-5-12(19-2)6-4-10/h3-6,9,11H,7-8H2,1-2H3/t9?,11-/m0/s1
InChIKeyFMJWHMCUQRJOHS-UMJHXOGRSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-(2-bromopropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669360
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-3-(2-chloropropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669354
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 139669353) is (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is COc1ccc(C[C@H]2COC(=O)N2C(=O)C(C)Cl)cc1.
What is the InChIKey of (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is FMJWHMCUQRJOHS-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9(15)13(17)16-11(8-20-14(16)18)7-10-3-5-12(19-2)6-4-10/h3-6,9,11H,7-8H2,1-2H3/t9?,11-/m0/s1.
What are the key properties of (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 297.74 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139669353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).