methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate

C13H19NO4 — CID 11128815

IUPACmethyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C=C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C13H19NO4/c1-18-13(17)11-8-9(15)4-5-10(11)12(16)14-6-2-3-7-14/h4-5,9-11,15H,2-3,6-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyTXNUUFNLLXSRAE-HBNTYKKESA-N
MW253.30 g/mol
LogP0.34
Rot. Bonds2

About methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate

methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 11128815) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID11128815
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C=C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C13H19NO4/c1-18-13(17)11-8-9(15)4-5-10(11)12(16)14-6-2-3-7-14/h4-5,9-11,15H,2-3,6-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyTXNUUFNLLXSRAE-HBNTYKKESA-N
XLogP0.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5S,7aR)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101788564
(5R)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134835008
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
(5S)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858457
[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate
CID 130438636
(E,2S)-6-hydroxy-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]hex-4-enoic acid
CID 176273362
(3aS,4R,5S,7aR)-5-hydroxy-2,4-dimethyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 10035547
6-[Methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 61432275
6-[Ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 61434506
6-[3-(Methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 64569837
(3aS,5R,7aR)-2-ethyl-5-hydroperoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 101788563
(1S,6R)-6-[ethyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962286

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate (CID 11128815) is methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C=C[C@H]1C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is TXNUUFNLLXSRAE-HBNTYKKESA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-13(17)11-8-9(15)4-5-10(11)12(16)14-6-2-3-7-14/h4-5,9-11,15H,2-3,6-8H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-5-hydroxy-2-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11128815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).