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

C16H19N3O3 — CID 110203785

IUPAC(3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC#N)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-18(8-7-17)15(20)13-10-19(11-14(13)16(21)22)9-12-5-3-2-4-6-12/h2-6,13-14H,8-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyAXYKNMJUHMDTRZ-UONOGXRCSA-N
MW301.35 g/mol
LogP0.80
Rot. Bonds5

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

(3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 110203785) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID110203785
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC#N)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-18(8-7-17)15(20)13-10-19(11-14(13)16(21)22)9-12-5-3-2-4-6-12/h2-6,13-14H,8-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyAXYKNMJUHMDTRZ-UONOGXRCSA-N
XLogP0.80
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 110203785) is (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is CN(CC#N)C(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AXYKNMJUHMDTRZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18(8-7-17)15(20)13-10-19(11-14(13)16(21)22)9-12-5-3-2-4-6-12/h2-6,13-14H,8-11H2,1H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 0.80, 5 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-[cyanomethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).