(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

C17H26N4O — CID 97411829

IUPAC(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESCN1CCN([C@@H]2CCN(C(N)=O)[C@H]2Cc2ccccc2)CC1
InChIInChI=1S/C17H26N4O/c1-19-9-11-20(12-10-19)15-7-8-21(17(18)22)16(15)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,18,22)/t15-,16+/m1/s1
InChIKeyLQHOAWJOFSMUMA-CVEARBPZSA-N
MW302.42 g/mol
LogP1.00
Rot. Bonds3

About (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide (PubChem CID 97411829) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
PubChem CID97411829
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESCN1CCN([C@@H]2CCN(C(N)=O)[C@H]2Cc2ccccc2)CC1
InChIInChI=1S/C17H26N4O/c1-19-9-11-20(12-10-19)15-7-8-21(17(18)22)16(15)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,18,22)/t15-,16+/m1/s1
InChIKeyLQHOAWJOFSMUMA-CVEARBPZSA-N
XLogP1.00
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide (CID 97411829) is (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide is CN1CCN([C@@H]2CCN(C(N)=O)[C@H]2Cc2ccccc2)CC1.
What is the InChIKey of (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is LQHOAWJOFSMUMA-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N4O/c1-19-9-11-20(12-10-19)15-7-8-21(17(18)22)16(15)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,18,22)/t15-,16+/m1/s1.
What are the key properties of (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97411829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).