methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate

C13H17NO5 — CID 134902762

IUPACmethyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCC1C(=O)N1CCOC1=O
InChIInChI=1S/C13H17NO5/c1-8-3-4-9(10(7-8)12(16)18-2)11(15)14-5-6-19-13(14)17/h3,9-10H,4-7H2,1-2H3/t9?,10-/m1/s1
InChIKeyPMCCMJOMUKXQIE-QVDQXJPCSA-N
MW267.28 g/mol
LogP1.11
Rot. Bonds2

About methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate

methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134902762) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID134902762
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCC1C(=O)N1CCOC1=O
InChIInChI=1S/C13H17NO5/c1-8-3-4-9(10(7-8)12(16)18-2)11(15)14-5-6-19-13(14)17/h3,9-10H,4-7H2,1-2H3/t9?,10-/m1/s1
InChIKeyPMCCMJOMUKXQIE-QVDQXJPCSA-N
XLogP1.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate (CID 134902762) is methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC(C)=CCC1C(=O)N1CCOC1=O.
What is the InChIKey of methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is PMCCMJOMUKXQIE-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-3-4-9(10(7-8)12(16)18-2)11(15)14-5-6-19-13(14)17/h3,9-10H,4-7H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate?
methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-methyl-6-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134902762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).