(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C20H21NO4 — CID 25425600

IUPAC(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CC[C@@H]1N([C@H](C)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO4/c1-3-7-15-20-11-10-14(25-20)16(19(23)24)17(20)18(22)21(15)12(2)13-8-5-4-6-9-13/h3-6,8-12,14-17H,1,7H2,2H3,(H,23,24)/t12-,14-,15+,16-,17+,20-/m1/s1
InChIKeyYWYCUWTWYARELT-CQQVFXFCSA-N
MW339.39 g/mol
LogP2.56
Rot. Bonds5

About (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 25425600) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID25425600
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CC[C@@H]1N([C@H](C)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3
InChIInChI=1S/C20H21NO4/c1-3-7-15-20-11-10-14(25-20)16(19(23)24)17(20)18(22)21(15)12(2)13-8-5-4-6-9-13/h3-6,8-12,14-17H,1,7H2,2H3,(H,23,24)/t12-,14-,15+,16-,17+,20-/m1/s1
InChIKeyYWYCUWTWYARELT-CQQVFXFCSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1S,5R,7S)-3-benzyl-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 154808916
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409
3-(4-bromophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715163
(1S,2R,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953552
(1S,2S,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390637
(1S,2S,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11873998
ethyl (1S,2R,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 831940
ethyl (1R,2R,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 162968627
ethyl (1S,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 102210862
(1S,2S,5S,6R,7R)-3-(2-methoxyphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885394

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 25425600) is (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=CC[C@@H]1N([C@H](C)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is YWYCUWTWYARELT-CQQVFXFCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-7-15-20-11-10-14(25-20)16(19(23)24)17(20)18(22)21(15)12(2)13-8-5-4-6-9-13/h3-6,8-12,14-17H,1,7H2,2H3,(H,23,24)/t12-,14-,15+,16-,17+,20-/m1/s1.
What are the key properties of (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 25425600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).