(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide

C15H15BrN2O3 — CID 99640389

IUPAC(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C15H15BrN2O3/c1-8(2)18-15(20)11(6-17)14(19)12-7-21-13-4-3-9(16)5-10(12)13/h3-5,8,11-12H,7H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeySIVJEYQYHJSOGJ-NWDGAFQWSA-N
MW351.20 g/mol
LogP2.16
Rot. Bonds4

About (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide

(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide (PubChem CID 99640389) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
PubChem CID99640389
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C15H15BrN2O3/c1-8(2)18-15(20)11(6-17)14(19)12-7-21-13-4-3-9(16)5-10(12)13/h3-5,8,11-12H,7H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeySIVJEYQYHJSOGJ-NWDGAFQWSA-N
XLogP2.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.16
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-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 98259399
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124614699
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide (CID 99640389) is (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2ccc(Br)cc21.
What is the InChIKey of (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The InChIKey is SIVJEYQYHJSOGJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-8(2)18-15(20)11(6-17)14(19)12-7-21-13-4-3-9(16)5-10(12)13/h3-5,8,11-12H,7H2,1-2H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 351.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 99640389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).