trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate

C13H24O2 — CID 59408300

IUPACtrans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](C(C)C)[C@@H](C(C)C)C1
InChIInChI=1S/C13H24O2/c1-8(2)11-6-10(13(14)15-5)7-12(11)9(3)4/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1
InChIKeyUHQYEWLPMHQLED-VXGBXAGGSA-N
MW212.33 g/mol
LogP3.11
Rot. Bonds3

About trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate

trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate (PubChem CID 59408300) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
PubChem CID59408300
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nametrans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](C(C)C)[C@@H](C(C)C)C1
InChIInChI=1S/C13H24O2/c1-8(2)11-6-10(13(14)15-5)7-12(11)9(3)4/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1
InChIKeyUHQYEWLPMHQLED-VXGBXAGGSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate
CID 168819317
methyl (1S,5R)-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
CID 154814550
methyl 3-(hydroxycarbamoyl)cyclobutane-1-carboxylate
CID 130678698
methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277

Frequently Asked Questions

What is the IUPAC name of trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate (CID 59408300) is trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate is COC(=O)C1C[C@H](C(C)C)[C@@H](C(C)C)C1.
What is the InChIKey of trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate?
The InChIKey is UHQYEWLPMHQLED-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H24O2/c1-8(2)11-6-10(13(14)15-5)7-12(11)9(3)4/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate?
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 59408300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).