(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H19N3O4 — CID 78999882

IUPAC(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-14(6-8(2)5-13)12(19)15-7-9(16)4-10(15)11(17)18/h8-10,16H,3-4,6-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m1/s1
InChIKeyKVZGBBGATUNVFI-VXRWAFEHSA-N
MW269.30 g/mol
LogP0.11
Rot. Bonds4

About (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78999882) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78999882
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-14(6-8(2)5-13)12(19)15-7-9(16)4-10(15)11(17)18/h8-10,16H,3-4,6-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m1/s1
InChIKeyKVZGBBGATUNVFI-VXRWAFEHSA-N
XLogP0.11
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[2-cyanopropyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999987
(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79386472
1-[ethyl(3-hydroxypropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 113468851
(2S)-1-[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 54998325
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
1-[cyclopentyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61209949
(2S)-4-hydroxy-1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104552967
(2S,4S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713742
(2S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202534
(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107481789
(2S,4R)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107481618

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 78999882) is (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCN(CC(C)C#N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KVZGBBGATUNVFI-VXRWAFEHSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-14(6-8(2)5-13)12(19)15-7-9(16)4-10(15)11(17)18/h8-10,16H,3-4,6-7H2,1-2H3,(H,17,18)/t8?,9-,10-/m1/s1.
What are the key properties of (2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 0.11, 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-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78999882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).