cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

C16H28O4 — CID 11832968

IUPACcis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(C)(C)[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-15(2,3)20-13(17)10-12-11(14(18)19-6)8-7-9-16(12,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyPPFNQIUCZZBHRK-NWDGAFQWSA-N
MW284.40 g/mol
LogP3.33
Rot. Bonds3

About cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 11832968) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID11832968
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namecis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(C)(C)[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-15(2,3)20-13(17)10-12-11(14(18)19-6)8-7-9-16(12,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyPPFNQIUCZZBHRK-NWDGAFQWSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 116687561
trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
CID 130315404
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl 3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 113243262
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (CID 11832968) is cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC(C)(C)[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is PPFNQIUCZZBHRK-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28O4/c1-15(2,3)20-13(17)10-12-11(14(18)19-6)8-7-9-16(12,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).