N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

C22H28ClN3O2 — CID 120750343

IUPACN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-15(2)20(24-21(26)17-11-7-4-8-12-17)22(27)25-13-18(19(23)14-25)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,23H2,1-2H3,(H,24,26);1H/t18-,19+,20?;/m0./s1
InChIKeyDJFHEPQLTRQOIM-GOHIFREVSA-N
MW401.94 g/mol
LogP2.82
Rot. Bonds5

About N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (PubChem CID 120750343) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
PubChem CID120750343
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-15(2)20(24-21(26)17-11-7-4-8-12-17)22(27)25-13-18(19(23)14-25)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,23H2,1-2H3,(H,24,26);1H/t18-,19+,20?;/m0./s1
InChIKeyDJFHEPQLTRQOIM-GOHIFREVSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 120747603
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 120747645
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120746574
N-[(2S)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide;hydrochloride
CID 120748883
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;dihydrochloride
CID 120743367
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (CID 120750343) is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is CC(C)C(NC(=O)c1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The InChIKey is DJFHEPQLTRQOIM-GOHIFREVSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-15(2)20(24-21(26)17-11-7-4-8-12-17)22(27)25-13-18(19(23)14-25)16-9-5-3-6-10-16;/h3-12,15,18-20H,13-14,23H2,1-2H3,(H,24,26);1H/t18-,19+,20?;/m0./s1.
What are the key properties of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 120750343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).