(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid

C17H22N2O3 — CID 110203775

IUPAC(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C17H22N2O3/c20-16(19-8-4-5-9-19)14-11-18(12-15(14)17(21)22)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyTVYFZOURIJGDKK-LSDHHAIUSA-N
MW302.37 g/mol
LogP1.44
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 110203775) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID110203775
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C17H22N2O3/c20-16(19-8-4-5-9-19)14-11-18(12-15(14)17(21)22)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyTVYFZOURIJGDKK-LSDHHAIUSA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
1-[2-(4-Methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 4121251
(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050628
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 110203775) is (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TVYFZOURIJGDKK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(19-8-4-5-9-19)14-11-18(12-15(14)17(21)22)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).