(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide

C16H17BrN2O2 — CID 98259399

IUPAC(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-9(2)19-16(21)14(8-18)15(20)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,9,12-14H,7H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1
InChIKeyDWQGQZCNDFLGAB-HZSPNIEDSA-N
MW349.23 g/mol
LogP2.79
Rot. Bonds5

About (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide

(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide (PubChem CID 98259399) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
PubChem CID98259399
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-9(2)19-16(21)14(8-18)15(20)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,9,12-14H,7H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1
InChIKeyDWQGQZCNDFLGAB-HZSPNIEDSA-N
XLogP2.79
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide (CID 98259399) is (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
The InChIKey is DWQGQZCNDFLGAB-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-9(2)19-16(21)14(8-18)15(20)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,9,12-14H,7H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1.
What are the key properties of (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide?
(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 349.23 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 98259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).