(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H17N3O4 — CID 78999616

IUPAC(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCCN(C(=O)N1C[C@H](O)C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C12H17N3O4/c13-4-1-5-14(8-2-3-8)12(19)15-7-9(16)6-10(15)11(17)18/h8-10,16H,1-3,5-7H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyJWEHICDZMIRONZ-NXEZZACHSA-N
MW267.28 g/mol
LogP0.00
Rot. Bonds4

About (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78999616) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78999616
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCCN(C(=O)N1C[C@H](O)C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C12H17N3O4/c13-4-1-5-14(8-2-3-8)12(19)15-7-9(16)6-10(15)11(17)18/h8-10,16H,1-3,5-7H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyJWEHICDZMIRONZ-NXEZZACHSA-N
XLogP0.00
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[butyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714639
1-[cyclopentyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61209949
(2S,4R)-1-[cyclohexyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841659
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4R)-1-[cyclopropyl(furan-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842705
(2S,4S)-1-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712203
(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
(2R,4R)-1-[2-cyanopropyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999987
(2S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63657175
(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862
(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999882

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 78999616) is (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#CCCN(C(=O)N1C[C@H](O)C[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JWEHICDZMIRONZ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-4-1-5-14(8-2-3-8)12(19)15-7-9(16)6-10(15)11(17)18/h8-10,16H,1-3,5-7H2,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78999616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).