(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H20NO4- — CID 18554834

IUPAC(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)C[C@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO4/c1-11(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-12(3)5-7-13/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/p-1/t14-,15+,16+,17-,20+/m0/s1
InChIKeyLCWYHMXNOPUHCS-HAJKQMQPSA-M
MW338.38 g/mol
LogP1.37
Rot. Bonds4

About (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18554834) has the molecular formula C20H20NO4- and a molecular weight of 338.38 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID18554834
Molecular FormulaC20H20NO4-
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)C[C@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO4/c1-11(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-12(3)5-7-13/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/p-1/t14-,15+,16+,17-,20+/m0/s1
InChIKeyLCWYHMXNOPUHCS-HAJKQMQPSA-M
XLogP1.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.37
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

(1S,2S,5S,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7386039
(1S,2R,5R,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7144349
(1S,2S,5R,6S,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7003351
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308947
(1S,2S,5S,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174086
(1S,2S,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7639829
(1S,2R,5R,6R,7S)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308976
(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904707
(1S,2S,5R,6S,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390630
(1S,2R,5R,6R,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18477556
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873936
(1S,2R,5S,6R,7S)-3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390191

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18554834) is (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=C(C)C[C@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is LCWYHMXNOPUHCS-HAJKQMQPSA-M. The full InChI is InChI=1S/C20H21NO4/c1-11(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-12(3)5-7-13/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/p-1/t14-,15+,16+,17-,20+/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 18554834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).