(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

C21H25N3O2 — CID 70685981

IUPAC(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O2/c25-20(23-12-11-16-7-3-1-4-8-16)18-14-22-15-19(18)21(26)24-13-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m1/s1
InChIKeyFTHUUNUFKOJOCO-RTBURBONSA-N
MW351.45 g/mol
LogP1.50
Rot. Bonds7

About (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (PubChem CID 70685981) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
PubChem CID70685981
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O2/c25-20(23-12-11-16-7-3-1-4-8-16)18-14-22-15-19(18)21(26)24-13-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m1/s1
InChIKeyFTHUUNUFKOJOCO-RTBURBONSA-N
XLogP1.50
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (CID 70685981) is (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The InChIKey is FTHUUNUFKOJOCO-RTBURBONSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20(23-12-11-16-7-3-1-4-8-16)18-14-22-15-19(18)21(26)24-13-17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2,(H,23,25)(H,24,26)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 70685981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).