trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate

C15H18O3 — CID 129386150

IUPACtrans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C15H18O3/c1-18-15(17)13-10-6-5-9-12(14(13)16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyIKNOCSPHEFOUBA-STQMWFEESA-N
MW246.31 g/mol
LogP2.70
Rot. Bonds2

About trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate

trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate (PubChem CID 129386150) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
PubChem CID129386150
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nametrans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C15H18O3/c1-18-15(17)13-10-6-5-9-12(14(13)16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyIKNOCSPHEFOUBA-STQMWFEESA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate
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cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
CID 131850631
methyl 2-benzhydrylidenecyclohexane-1-carboxylate
CID 131851980
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
methyl (5S)-5-phenylcyclopentene-1-carboxylate
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methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
methyl 2-(benzylcarbamoyl)cyclohex-2-ene-1-carboxylate
CID 11065619
methyl 2-(phenylcarbamoyl)cyclohex-2-ene-1-carboxylate
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CID 642984

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate (CID 129386150) is trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H](c2ccccc2)C1=O.
What is the InChIKey of trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate?
The InChIKey is IKNOCSPHEFOUBA-STQMWFEESA-N. The full InChI is InChI=1S/C15H18O3/c1-18-15(17)13-10-6-5-9-12(14(13)16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate?
trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 129386150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).