N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

C14H19BrClN3O2 — CID 120506040

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)C1CCN(c2ccccc2Br)C1=O.Cl
InChIInChI=1S/C14H18BrN3O2.ClH/c1-9(8-16)17-13(19)10-6-7-18(14(10)20)12-5-3-2-4-11(12)15;/h2-5,9-10H,6-8,16H2,1H3,(H,17,19);1H/t9-,10?;/m0./s1
InChIKeyMMGKBXUHRPXIFV-KKFCBZOWSA-N
MW376.68 g/mol
LogP1.69
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120506040) has the molecular formula C14H19BrClN3O2 and a molecular weight of 376.68 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120506040
Molecular FormulaC14H19BrClN3O2
Molecular Weight376.68 g/mol
Exact Mass375.03
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)C1CCN(c2ccccc2Br)C1=O.Cl
InChIInChI=1S/C14H18BrN3O2.ClH/c1-9(8-16)17-13(19)10-6-7-18(14(10)20)12-5-3-2-4-11(12)15;/h2-5,9-10H,6-8,16H2,1H3,(H,17,19);1H/t9-,10?;/m0./s1
InChIKeyMMGKBXUHRPXIFV-KKFCBZOWSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
N-[2-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119604411
N-[1-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119567791
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405
1-(2-bromophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 71893622
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120844
(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120506040) is N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)C1CCN(c2ccccc2Br)C1=O.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is MMGKBXUHRPXIFV-KKFCBZOWSA-N. The full InChI is InChI=1S/C14H18BrN3O2.ClH/c1-9(8-16)17-13(19)10-6-7-18(14(10)20)12-5-3-2-4-11(12)15;/h2-5,9-10H,6-8,16H2,1H3,(H,17,19);1H/t9-,10?;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 376.68 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120506040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).