(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid

C14H16BrNO4 — CID 139935264

IUPAC(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC[C@@H]1OC(=O)N(Cc2cccc(Br)c2)[C@H]1C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-2-4-11-12(13(17)18)16(14(19)20-11)8-9-5-3-6-10(15)7-9/h3,5-7,11-12H,2,4,8H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyOQCQKRVQMWGKHW-NWDGAFQWSA-N
MW342.19 g/mol
LogP3.02
Rot. Bonds5

About (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid

(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 139935264) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID139935264
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC[C@@H]1OC(=O)N(Cc2cccc(Br)c2)[C@H]1C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-2-4-11-12(13(17)18)16(14(19)20-11)8-9-5-3-6-10(15)7-9/h3,5-7,11-12H,2,4,8H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyOQCQKRVQMWGKHW-NWDGAFQWSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (4R,5S)-3-benzyl-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylate
CID 139935300
1-[(3-bromophenyl)methyl]-6-propylpiperazine-2,5-dione
CID 64878706
3-[(3-bromophenyl)methyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 115064830
1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64879076
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid
CID 144899661
4-[(3-bromophenyl)methyl]-5-(hydroxymethyl)morpholin-3-one
CID 115102805
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid (CID 139935264) is (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid is CCC[C@@H]1OC(=O)N(Cc2cccc(Br)c2)[C@H]1C(=O)O.
What is the InChIKey of (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is OQCQKRVQMWGKHW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-4-11-12(13(17)18)16(14(19)20-11)8-9-5-3-6-10(15)7-9/h3,5-7,11-12H,2,4,8H2,1H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid?
(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 139935264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).