(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide

C14H15BrN2O3 — CID 98449780

IUPAC(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
SMILESCOC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m1/s1
InChIKeyRPFKMHMLBNRJPG-SKDRFNHKSA-N
MW339.19 g/mol
LogP1.92
Rot. Bonds6

About (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide

(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide (PubChem CID 98449780) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
PubChem CID98449780
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
SMILESCOC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m1/s1
InChIKeyRPFKMHMLBNRJPG-SKDRFNHKSA-N
XLogP1.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
CID 98449834
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
2-(4-bromophenyl)-N-[(2S)-1-methoxypropan-2-yl]-2-methylpropanamide
CID 51983578
2-(4-bromophenyl)-N-[(2R)-1-methoxypropan-2-yl]-2-methylpropanamide
CID 51983579
1-(4-bromophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propan-1-one
CID 54946475
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide (CID 98449780) is (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide is COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide?
The InChIKey is RPFKMHMLBNRJPG-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-9(8-20-2)17-14(19)12(7-16)13(18)10-3-5-11(15)6-4-10/h3-6,9,12H,8H2,1-2H3,(H,17,19)/t9-,12+/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide?
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide has a molecular weight of 339.19 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide is sourced from PubChem (CID 98449780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).