(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H21NO4 — CID 64713322

IUPAC(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C13H21NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h9-11,15H,1-8H2,(H,17,18)/t10-,11-/m0/s1
InChIKeyHQPHYZCAYNORQH-QWRGUYRKSA-N
MW255.31 g/mol
LogP1.00
Rot. Bonds3

About (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713322) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713322
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C13H21NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h9-11,15H,1-8H2,(H,17,18)/t10-,11-/m0/s1
InChIKeyHQPHYZCAYNORQH-QWRGUYRKSA-N
XLogP1.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[2-(azetidin-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64610216
(2S,4R)-1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79615394
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79607866
(2S)-1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79607781
(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64677366
(2S,4S)-1-(cyclopentylmethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713739
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2R,4R)-1-[2-(1-aminocyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000054
(2R,4R)-1-(2-cyclopentylethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000176
1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 81172474

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713322) is (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CC1CCCCC1.
What is the InChIKey of (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HQPHYZCAYNORQH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h9-11,15H,1-8H2,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).