tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate

C13H24O2 — CID 118389091

IUPACtert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
SMILESCC1CC[C@H](C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H24O2/c1-9-6-7-11(8-10(9)2)12(14)15-13(3,4)5/h9-11H,6-8H2,1-5H3/t9?,10?,11-/m0/s1
InChIKeyVRTIZLMOYZBOOJ-ILDUYXDCSA-N
MW212.33 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate

tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate (PubChem CID 118389091) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
PubChem CID118389091
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nametert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
SMILESCC1CC[C@H](C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H24O2/c1-9-6-7-11(8-10(9)2)12(14)15-13(3,4)5/h9-11H,6-8H2,1-5H3/t9?,10?,11-/m0/s1
InChIKeyVRTIZLMOYZBOOJ-ILDUYXDCSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate (CID 118389091) is tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate is CC1CC[C@H](C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is VRTIZLMOYZBOOJ-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-6-7-11(8-10(9)2)12(14)15-13(3,4)5/h9-11H,6-8H2,1-5H3/t9?,10?,11-/m0/s1.
What are the key properties of tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate?
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 118389091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).