6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C13H19NO4 — CID 107214343

IUPAC6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C13H19NO4/c15-8-9-4-3-7-14(9)12(16)10-5-1-2-6-11(10)13(17)18/h1-2,9-11,15H,3-8H2,(H,17,18)/t9-,10?,11?/m1/s1
InChIKeyMIKNGLXVXFDKRM-KPPDAEKUSA-N
MW253.30 g/mol
LogP0.64
Rot. Bonds3

About 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 107214343) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID107214343
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C13H19NO4/c15-8-9-4-3-7-14(9)12(16)10-5-1-2-6-11(10)13(17)18/h1-2,9-11,15H,3-8H2,(H,17,18)/t9-,10?,11?/m1/s1
InChIKeyMIKNGLXVXFDKRM-KPPDAEKUSA-N
XLogP0.64
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 ≤ 50.64
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

2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
4-ethyl-2-[2-(hydroxymethyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 114511445
(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 45259039
(2-aminocycloheptyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107218042
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383273
trans-(1R,2R)-2-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166299518
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63715085
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 107214663
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 107214343) is 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MIKNGLXVXFDKRM-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H19NO4/c15-8-9-4-3-7-14(9)12(16)10-5-1-2-6-11(10)13(17)18/h1-2,9-11,15H,3-8H2,(H,17,18)/t9-,10?,11?/m1/s1.
What are the key properties of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 107214343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).