N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

C21H27N5O2 — CID 121495614

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c27-20(19-7-4-9-22-19)25-11-13-26(14-12-25)21(28)23-18-8-10-24(16-18)15-17-5-2-1-3-6-17/h1-7,9,18,22H,8,10-16H2,(H,23,28)/t18-/m0/s1
InChIKeyYGIDHBHEKUCFND-SFHVURJKSA-N
MW381.48 g/mol
LogP1.76
Rot. Bonds4

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide (PubChem CID 121495614) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
PubChem CID121495614
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c27-20(19-7-4-9-22-19)25-11-13-26(14-12-25)21(28)23-18-8-10-24(16-18)15-17-5-2-1-3-6-17/h1-7,9,18,22H,8,10-16H2,(H,23,28)/t18-/m0/s1
InChIKeyYGIDHBHEKUCFND-SFHVURJKSA-N
XLogP1.76
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 94172282
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpyrrolidin-3-yl)pyrrolidine-3-carboxamide
CID 63005959
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
N-(1-benzylpiperidin-4-yl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154904810
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide (CID 121495614) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide is O=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is YGIDHBHEKUCFND-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-20(19-7-4-9-22-19)25-11-13-26(14-12-25)21(28)23-18-8-10-24(16-18)15-17-5-2-1-3-6-17/h1-7,9,18,22H,8,10-16H2,(H,23,28)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 121495614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).