(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C20H23N3O3 — CID 110203781

IUPAC(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1cccnc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H23N3O3/c1-22(11-16-8-5-9-21-10-16)19(24)17-13-23(14-18(17)20(25)26)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyGTCCWYDBRBGUBK-ZWKOTPCHSA-N
MW353.42 g/mol
LogP1.87
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 110203781) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID110203781
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1cccnc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H23N3O3/c1-22(11-16-8-5-9-21-10-16)19(24)17-13-23(14-18(17)20(25)26)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyGTCCWYDBRBGUBK-ZWKOTPCHSA-N
XLogP1.87
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 110203781) is (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CN(Cc1cccnc1)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GTCCWYDBRBGUBK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(11-16-8-5-9-21-10-16)19(24)17-13-23(14-18(17)20(25)26)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).