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

C22H27Cl2N3O2 — CID 120747645

IUPACN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H26ClN3O2.ClH/c1-14(2)20(25-21(27)16-10-6-7-11-18(16)23)22(28)26-12-17(19(24)13-26)15-8-4-3-5-9-15;/h3-11,14,17,19-20H,12-13,24H2,1-2H3,(H,25,27);1H/t17-,19+,20?;/m0./s1
InChIKeyXTXFISURRWJVCY-QIYAEDFDSA-N
MW436.38 g/mol
LogP3.47
Rot. Bonds5

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

N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride (PubChem CID 120747645) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
PubChem CID120747645
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC NameN-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H26ClN3O2.ClH/c1-14(2)20(25-21(27)16-10-6-7-11-18(16)23)22(28)26-12-17(19(24)13-26)15-8-4-3-5-9-15;/h3-11,14,17,19-20H,12-13,24H2,1-2H3,(H,25,27);1H/t17-,19+,20?;/m0./s1
InChIKeyXTXFISURRWJVCY-QIYAEDFDSA-N
XLogP3.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.47
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-fluorobenzamide;hydrochloride
CID 120746574
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120750343
N-[(2S)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide;hydrochloride
CID 120748883
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154740475
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
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]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372

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]-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride (CID 120747645) is N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride is CC(C)C(NC(=O)c1ccccc1Cl)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]-2-chlorobenzamide;hydrochloride?
The InChIKey is XTXFISURRWJVCY-QIYAEDFDSA-N. The full InChI is InChI=1S/C22H26ClN3O2.ClH/c1-14(2)20(25-21(27)16-10-6-7-11-18(16)23)22(28)26-12-17(19(24)13-26)15-8-4-3-5-9-15;/h3-11,14,17,19-20H,12-13,24H2,1-2H3,(H,25,27);1H/t17-,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]-2-chlorobenzamide;hydrochloride?
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride has a molecular weight of 436.38 g/mol, XLogP of 3.47, 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]-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 120747645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).