(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide

C14H20N2O — CID 98541238

IUPAC(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-11-8-15-9-13(11)14(17)16(2)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyKQWLEHZMHAHAAF-DGCLKSJQSA-N
MW232.33 g/mol
LogP1.50
Rot. Bonds3

About (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide

(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide (PubChem CID 98541238) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
PubChem CID98541238
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H20N2O/c1-11-8-15-9-13(11)14(17)16(2)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyKQWLEHZMHAHAAF-DGCLKSJQSA-N
XLogP1.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide (CID 98541238) is (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide is C[C@@H]1CNC[C@H]1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide?
The InChIKey is KQWLEHZMHAHAAF-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-8-15-9-13(11)14(17)16(2)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide?
(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 98541238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).