[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone

C18H27N3O — CID 124781007

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)[C@H]2CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O/c19-12-16-9-11-21(14-16)18(22)17-8-4-5-10-20(17)13-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14,19H2/t16-,17+/m0/s1
InChIKeyYILJSWSXXXMPAW-DLBZAZTESA-N
MW301.43 g/mol
LogP1.85
Rot. Bonds4

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone (PubChem CID 124781007) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
PubChem CID124781007
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)[C@H]2CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C18H27N3O/c19-12-16-9-11-21(14-16)18(22)17-8-4-5-10-20(17)13-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14,19H2/t16-,17+/m0/s1
InChIKeyYILJSWSXXXMPAW-DLBZAZTESA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(1-benzylpiperidin-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022869
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone
CID 119519896
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 119519895
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904
(1-benzylpyrrolidin-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398857
(1-benzylpiperidin-2-yl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 91763764
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119484214
[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612785

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone (CID 124781007) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone is NC[C@@H]1CCN(C(=O)[C@H]2CCCCN2Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone?
The InChIKey is YILJSWSXXXMPAW-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O/c19-12-16-9-11-21(14-16)18(22)17-8-4-5-10-20(17)13-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14,19H2/t16-,17+/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone has a molecular weight of 301.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone is sourced from PubChem (CID 124781007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).