(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride

C17H26ClN3O2 — CID 119802744

IUPAC(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
SMILESCc1ccc(N2CCC(NC(=O)[C@@H](N)C(C)(C)C)C2=O)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-11-5-7-12(8-6-11)20-10-9-13(16(20)22)19-15(21)14(18)17(2,3)4;/h5-8,13-14H,9-10,18H2,1-4H3,(H,19,21);1H/t13?,14-;/m1./s1
InChIKeyQCUPIVQFKHQHTP-BAGZVPGASA-N
MW339.87 g/mol
LogP2.01
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride (PubChem CID 119802744) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
PubChem CID119802744
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
SMILESCc1ccc(N2CCC(NC(=O)[C@@H](N)C(C)(C)C)C2=O)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-11-5-7-12(8-6-11)20-10-9-13(16(20)22)19-15(21)14(18)17(2,3)4;/h5-8,13-14H,9-10,18H2,1-4H3,(H,19,21);1H/t13?,14-;/m1./s1
InChIKeyQCUPIVQFKHQHTP-BAGZVPGASA-N
XLogP2.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 120668837
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-1-phenylpiperidin-3-yl)butanamide;hydrochloride
CID 119787601
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
2-amino-2-(4-methylphenyl)-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 120668675
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)butanamide
CID 119785943
7-amino-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119802718
5-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 126786075
2-amino-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]acetamide;hydrochloride
CID 119336545
3-(2-aminophenyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]propanamide
CID 120611290
2-amino-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]pentanamide
CID 119332076
1-(2,5-dimethoxyphenyl)-3-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838900
N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 70340142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride (CID 119802744) is (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride is Cc1ccc(N2CCC(NC(=O)[C@@H](N)C(C)(C)C)C2=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride?
The InChIKey is QCUPIVQFKHQHTP-BAGZVPGASA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-11-5-7-12(8-6-11)20-10-9-13(16(20)22)19-15(21)14(18)17(2,3)4;/h5-8,13-14H,9-10,18H2,1-4H3,(H,19,21);1H/t13?,14-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride is sourced from PubChem (CID 119802744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).