trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate

C12H21ClO2 — CID 6708790

IUPACtrans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-/m1/s1
InChIKeyAPMORJJNVZMVQK-RCAUJQPQSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds1

About trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate (PubChem CID 6708790) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
PubChem CID6708790
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Nametrans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-/m1/s1
InChIKeyAPMORJJNVZMVQK-RCAUJQPQSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-chloro-2-ethylcyclohexane-1-carboxylate
CID 169187536
tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
CID 123198778
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate
CID 565343
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
CID 91248015
tert-butyl (3R,4R)-3-methylpiperidine-4-carboxylate;molecular hydrogen
CID 142290710

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate (CID 6708790) is trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate is C[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate?
The InChIKey is APMORJJNVZMVQK-RCAUJQPQSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9?,10-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate has a molecular weight of 232.75 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 6708790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).