trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate

C14H23NO3 — CID 58817702

IUPACtrans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C14H23NO3/c1-9-3-5-10(6-4-9)15-13(16)11-7-8-12(11)14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12-/m1/s1
InChIKeyBIMPYCMVUMOQHX-KIDURHIOSA-N
MW253.34 g/mol
LogP1.88
Rot. Bonds3

About trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate (PubChem CID 58817702) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate
PubChem CID58817702
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametrans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C14H23NO3/c1-9-3-5-10(6-4-9)15-13(16)11-7-8-12(11)14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12-/m1/s1
InChIKeyBIMPYCMVUMOQHX-KIDURHIOSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate (CID 58817702) is trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1C(=O)NC1CCC(C)CC1.
What is the InChIKey of trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is BIMPYCMVUMOQHX-KIDURHIOSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-3-5-10(6-4-9)15-13(16)11-7-8-12(11)14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate?
trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 58817702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).