(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H15N3O4 — CID 79000510

IUPAC(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c15-6-5-9-1-3-10(4-2-9)16-14(21)17-8-11(18)7-12(17)13(19)20/h1-4,11-12,18H,5,7-8H2,(H,16,21)(H,19,20)/t11-,12-/m1/s1
InChIKeySNAWQCKRUCJEDH-VXGBXAGGSA-N
MW289.29 g/mol
LogP0.80
Rot. Bonds3

About (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000510) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000510
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c15-6-5-9-1-3-10(4-2-9)16-14(21)17-8-11(18)7-12(17)13(19)20/h1-4,11-12,18H,5,7-8H2,(H,16,21)(H,19,20)/t11-,12-/m1/s1
InChIKeySNAWQCKRUCJEDH-VXGBXAGGSA-N
XLogP0.80
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[(4-ethylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712537
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714247
(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714809
(2R,4R)-4-hydroxy-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589213
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62302370

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000510) is (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#CCc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SNAWQCKRUCJEDH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-6-5-9-1-3-10(4-2-9)16-14(21)17-8-11(18)7-12(17)13(19)20/h1-4,11-12,18H,5,7-8H2,(H,16,21)(H,19,20)/t11-,12-/m1/s1.
What are the key properties of (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).