3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride

C21H33ClN4O2 — CID 120746164

IUPAC3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
SMILESCC(C)CNC(=O)N1CCCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-15(2)11-23-21(27)24-10-6-9-17(12-24)20(26)25-13-18(19(22)14-25)16-7-4-3-5-8-16;/h3-5,7-8,15,17-19H,6,9-14,22H2,1-2H3,(H,23,27);1H/t17?,18-,19+;/m0./s1
InChIKeyMLAYHKXDVWOKSC-YDNISIEUSA-N
MW408.97 g/mol
LogP2.44
Rot. Bonds4

About 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride (PubChem CID 120746164) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
PubChem CID120746164
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
SMILESCC(C)CNC(=O)N1CCCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-15(2)11-23-21(27)24-10-6-9-17(12-24)20(26)25-13-18(19(22)14-25)16-7-4-3-5-8-16;/h3-5,7-8,15,17-19H,6,9-14,22H2,1-2H3,(H,23,27);1H/t17?,18-,19+;/m0./s1
InChIKeyMLAYHKXDVWOKSC-YDNISIEUSA-N
XLogP2.44
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 119594752
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
3-[4-(methylamino)piperidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 119561872
1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691440
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978
N-(2-aminoethyl)-1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]piperidine-3-carboxamide
CID 119480787

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride (CID 120746164) is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride is CC(C)CNC(=O)N1CCCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1.Cl.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride?
The InChIKey is MLAYHKXDVWOKSC-YDNISIEUSA-N. The full InChI is InChI=1S/C21H32N4O2.ClH/c1-15(2)11-23-21(27)24-10-6-9-17(12-24)20(26)25-13-18(19(22)14-25)16-7-4-3-5-8-16;/h3-5,7-8,15,17-19H,6,9-14,22H2,1-2H3,(H,23,27);1H/t17?,18-,19+;/m0./s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride?
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 120746164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).