trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate

C13H24O3 — CID 70915503

IUPACtrans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate
SMILESCO[C@H]1CC(C(=O)OC(C)C(C)C)C[C@@H]1C
InChIInChI=1S/C13H24O3/c1-8(2)10(4)16-13(14)11-6-9(3)12(7-11)15-5/h8-12H,6-7H2,1-5H3/t9-,10?,11?,12-/m0/s1
InChIKeyKLJQWOJXQZNHQF-XKGSQUFQSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds4

About trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate

trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate (PubChem CID 70915503) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate
PubChem CID70915503
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametrans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate
SMILESCO[C@H]1CC(C(=O)OC(C)C(C)C)C[C@@H]1C
InChIInChI=1S/C13H24O3/c1-8(2)10(4)16-13(14)11-6-9(3)12(7-11)15-5/h8-12H,6-7H2,1-5H3/t9-,10?,11?,12-/m0/s1
InChIKeyKLJQWOJXQZNHQF-XKGSQUFQSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-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-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate (CID 70915503) is trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate is CO[C@H]1CC(C(=O)OC(C)C(C)C)C[C@@H]1C.
What is the InChIKey of trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate?
The InChIKey is KLJQWOJXQZNHQF-XKGSQUFQSA-N. The full InChI is InChI=1S/C13H24O3/c1-8(2)10(4)16-13(14)11-6-9(3)12(7-11)15-5/h8-12H,6-7H2,1-5H3/t9-,10?,11?,12-/m0/s1.
What are the key properties of trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate?
trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-3-methylbutan-2-yl (3S,4S)-3-methoxy-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 70915503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).