(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H15Cl2NO2 — CID 72895817

IUPAC(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-8(2)12-7-18-13(17)16(12)6-9-3-4-10(14)11(15)5-9/h3-5,8,12H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyVJJKXGZPOAZDJS-GFCCVEGCSA-N
MW288.17 g/mol
LogP3.97
Rot. Bonds3

About (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 72895817) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID72895817
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-8(2)12-7-18-13(17)16(12)6-9-3-4-10(14)11(15)5-9/h3-5,8,12H,6-7H2,1-2H3/t12-/m1/s1
InChIKeyVJJKXGZPOAZDJS-GFCCVEGCSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl (3,4-dichlorobenzyl)carbamate
CID 896583
L-Proline, 1-((3,4-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042459
Oxazolidine, 3-(p-chloro-alpha-ethylbenzyl)-, hydrochloride
CID 3056409
Oxazolidine, 3-(1-(p-chlorophenyl)butyl)-, hydrochloride
CID 3056413
Oxazolidine, 3-(m-chloro-alpha-ethylbenzyl)-, hydrochloride
CID 3056573
N-[(3,4-dichlorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 45793902
3-(3-Chloro-2-fluorobenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72848549
ethyl N-(3,4-dichlorobenzyl)-N-methylglycinate
CID 782393
Cambridge id 5421571
CID 782448
N-[(3,4-dichlorophenyl)methyl]-N-(2,2-dimethoxyethyl)acetamide
CID 12624917
4-(3-Chloro-4-fluorophenyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 68103627
4-(3-Chloro-4-fluorophenyl)-3-methyl-1,3-oxazolidin-2-one
CID 69933220

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 72895817) is (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VJJKXGZPOAZDJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8(2)12-7-18-13(17)16(12)6-9-3-4-10(14)11(15)5-9/h3-5,8,12H,6-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 288.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3,4-dichlorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72895817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).