[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone

C21H30N4O2 — CID 120746309

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
SMILESN[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H30N4O2/c22-19-15-25(14-18(19)16-7-2-1-3-8-16)20(26)17-9-6-12-24(13-17)21(27)23-10-4-5-11-23/h1-3,7-8,17-19H,4-6,9-15,22H2/t17?,18-,19+/m0/s1
InChIKeyDVHJBQMKBDNLMP-JLMCIHFGSA-N
MW370.50 g/mol
LogP1.87
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone (PubChem CID 120746309) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
PubChem CID120746309
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
SMILESN[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H30N4O2/c22-19-15-25(14-18(19)16-7-2-1-3-8-16)20(26)17-9-6-12-24(13-17)21(27)23-10-4-5-11-23/h1-3,7-8,17-19H,4-6,9-15,22H2/t17?,18-,19+/m0/s1
InChIKeyDVHJBQMKBDNLMP-JLMCIHFGSA-N
XLogP1.87
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 120746164
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 120747378
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone (CID 120746309) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone is N[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
The InChIKey is DVHJBQMKBDNLMP-JLMCIHFGSA-N. The full InChI is InChI=1S/C21H30N4O2/c22-19-15-25(14-18(19)16-7-2-1-3-8-16)20(26)17-9-6-12-24(13-17)21(27)23-10-4-5-11-23/h1-3,7-8,17-19H,4-6,9-15,22H2/t17?,18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 120746309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).