cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate

C23H34O3 — CID 101472118

IUPACcis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)CC[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C23H34O3/c1-21(2,3)18-12-13-19(24)23(15-14-18,20(25)26-22(4,5)6)16-17-10-8-7-9-11-17/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1
InChIKeyLEIZRCJFXPPPJO-MBSDFSHPSA-N
MW358.52 g/mol
LogP5.36
Rot. Bonds3

About cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate

cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate (PubChem CID 101472118) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
PubChem CID101472118
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namecis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccccc2)CC[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C23H34O3/c1-21(2,3)18-12-13-19(24)23(15-14-18,20(25)26-22(4,5)6)16-17-10-8-7-9-11-17/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1
InChIKeyLEIZRCJFXPPPJO-MBSDFSHPSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.36
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

tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl (6S,8aS)-6-(dibenzylamino)-1-oxo-2,3,5,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10478067
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate (CID 101472118) is cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(Cc2ccccc2)CC[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is LEIZRCJFXPPPJO-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H34O3/c1-21(2,3)18-12-13-19(24)23(15-14-18,20(25)26-22(4,5)6)16-17-10-8-7-9-11-17/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1.
What are the key properties of cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate?
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 101472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).