(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H19NO4 — CID 63857983

IUPAC(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C13H19NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h4,10-11,15H,1-3,5-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyFINUYNDGGVCIGG-MNOVXSKESA-N
MW253.30 g/mol
LogP0.92
Rot. Bonds3

About (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63857983) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63857983
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C13H19NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h4,10-11,15H,1-3,5-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyFINUYNDGGVCIGG-MNOVXSKESA-N
XLogP0.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81126342
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28778404
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713322

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63857983) is (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CC1=CCCCC1.
What is the InChIKey of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FINUYNDGGVCIGG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19NO4/c15-10-7-11(13(17)18)14(8-10)12(16)6-9-4-2-1-3-5-9/h4,10-11,15H,1-3,5-8H2,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63857983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).