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'}

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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).