(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-carboxylic acid

C20H21NO5 — CID 23308948

IUPAC(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-carboxylic acid
SMILESC=C(C)C[C@H]1N(c2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO5/c1-11(2)10-15-20-9-8-14(26-20)16(19(23)24)17(20)18(22)21(15)12-4-6-13(25-3)7-5-12/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15+,16-,17-,20+/m0/s1
InChIKeyBMKMRTFBOUSADG-YPLULLRNSA-N
MW355.39 g/mol
LogP2.40
Rot. Bonds5

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 23308948) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID23308948
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(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-carboxylic acid
SMILESC=C(C)C[C@H]1N(c2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO5/c1-11(2)10-15-20-9-8-14(26-20)16(19(23)24)17(20)18(22)21(15)12-4-6-13(25-3)7-5-12/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15+,16-,17-,20+/m0/s1
InChIKeyBMKMRTFBOUSADG-YPLULLRNSA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5390016
(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,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
(1S,2S,5R,6S,7R)-3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124771031
(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762793

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 23308948) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is C=C(C)C[C@H]1N(c2ccc(OC)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,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-carboxylic acid?
The InChIKey is BMKMRTFBOUSADG-YPLULLRNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11(2)10-15-20-9-8-14(26-20)16(19(23)24)17(20)18(22)21(15)12-4-6-13(25-3)7-5-12/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15+,16-,17-,20+/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 23308948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).