(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H15N3O4 — CID 63843403

IUPAC(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O4/c1-16(10-4-2-9(7-15)3-5-10)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyCNDDOTRIOGVLHR-NEPJUHHUSA-N
MW289.29 g/mol
LogP0.63
Rot. Bonds2

About (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63843403) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63843403
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O4/c1-16(10-4-2-9(7-15)3-5-10)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyCNDDOTRIOGVLHR-NEPJUHHUSA-N
XLogP0.63
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63843403) is (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CNDDOTRIOGVLHR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-16(10-4-2-9(7-15)3-5-10)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63843403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).