benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C21H23NO4 — CID 18555900

IUPACbenzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2
InChIInChI=1S/C21H23NO4/c23-19-18-17(20(24)25-12-14-6-2-1-3-7-14)16-10-11-21(18,26-16)13-22(19)15-8-4-5-9-15/h1-3,6-7,10-11,15-18H,4-5,8-9,12-13H2/t16-,17+,18-,21+/m0/s1
InChIKeyKPKARCONNOSXEL-TWFHAPMSSA-N
MW353.42 g/mol
LogP2.45
Rot. Bonds4

About benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18555900) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID18555900
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2
InChIInChI=1S/C21H23NO4/c23-19-18-17(20(24)25-12-14-6-2-1-3-7-14)16-10-11-21(18,26-16)13-22(19)15-8-4-5-9-15/h1-3,6-7,10-11,15-18H,4-5,8-9,12-13H2/t16-,17+,18-,21+/m0/s1
InChIKeyKPKARCONNOSXEL-TWFHAPMSSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
methyl (1R,5S,6R,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99720338
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
2-methylpropyl (5S,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810251
benzyl (1R,5R,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714764
benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100821587
(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
benzyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1002223
benzyl (1R,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713986
benzyl (1R,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 906932
benzyl (1R,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713985
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18555900) is benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C(OCc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2.
What is the InChIKey of benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is KPKARCONNOSXEL-TWFHAPMSSA-N. The full InChI is InChI=1S/C21H23NO4/c23-19-18-17(20(24)25-12-14-6-2-1-3-7-14)16-10-11-21(18,26-16)13-22(19)15-8-4-5-9-15/h1-3,6-7,10-11,15-18H,4-5,8-9,12-13H2/t16-,17+,18-,21+/m0/s1.
What are the key properties of benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 18555900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).