(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H17BrN2O3 — CID 1093659

IUPAC(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C15H17BrN2O3/c16-11-4-1-3-10(7-11)13-8-14(21-18-13)15(19)17-9-12-5-2-6-20-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,17,19)/t12-,14+/m0/s1
InChIKeyFKERKNUVWNWJOP-GXTWGEPZSA-N
MW353.22 g/mol
LogP2.24
Rot. Bonds4

About (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 1093659) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID1093659
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C15H17BrN2O3/c16-11-4-1-3-10(7-11)13-8-14(21-18-13)15(19)17-9-12-5-2-6-20-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,17,19)/t12-,14+/m0/s1
InChIKeyFKERKNUVWNWJOP-GXTWGEPZSA-N
XLogP2.24
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
(5R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94630248
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55667851
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
1-[[(5R)-3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 97010768
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
5-(oxan-2-ylmethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427010
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 1093659) is (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is FKERKNUVWNWJOP-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-11-4-1-3-10(7-11)13-8-14(21-18-13)15(19)17-9-12-5-2-6-20-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,17,19)/t12-,14+/m0/s1.
What are the key properties of (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 353.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 1093659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).