cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate

C9H14O3 — CID 12561750

IUPACcis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C[C@@H]1C
InChIInChI=1S/C9H14O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyMDRSAPZZMIPUEC-POYBYMJQSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 12561750) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID12561750
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C[C@@H]1C
InChIInChI=1S/C9H14O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyMDRSAPZZMIPUEC-POYBYMJQSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896
methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
CID 165491344
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 565539
3-(2-methoxypropanoyl)-4-methylcyclohexan-1-one
CID 165496638
trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
CID 15424471
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
methyl 2-amino-3-methylcyclopentane-1-carboxylate
CID 54300457
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 12561750) is cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC(=O)C[C@@H]1C.
What is the InChIKey of cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is MDRSAPZZMIPUEC-POYBYMJQSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).