methyl (1S)-4-oxocycloheptane-1-carboxylate

C9H14O3 — CID 86315576

IUPACmethyl (1S)-4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyHARDIFNYOCNPTL-ZETCQYMHSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds1

About methyl (1S)-4-oxocycloheptane-1-carboxylate

methyl (1S)-4-oxocycloheptane-1-carboxylate (PubChem CID 86315576) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1S)-4-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-4-oxocycloheptane-1-carboxylate
PubChem CID86315576
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1S)-4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyHARDIFNYOCNPTL-ZETCQYMHSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S)-4-oxocycloheptane-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 methyl (1S)-4-oxocycloheptane-1-carboxylate?
The IUPAC name of methyl (1S)-4-oxocycloheptane-1-carboxylate (CID 86315576) is methyl (1S)-4-oxocycloheptane-1-carboxylate.
What is the SMILES notation for methyl (1S)-4-oxocycloheptane-1-carboxylate?
The canonical SMILES for methyl (1S)-4-oxocycloheptane-1-carboxylate is COC(=O)[C@H]1CCCC(=O)CC1.
What is the InChIKey of methyl (1S)-4-oxocycloheptane-1-carboxylate?
The InChIKey is HARDIFNYOCNPTL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (1S)-4-oxocycloheptane-1-carboxylate?
methyl (1S)-4-oxocycloheptane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-4-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 86315576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).