(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H22NO4- — CID 7061213

IUPAC(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1
InChIInChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/p-1/t13-,14-,15-,16+,19-/m1/s1
InChIKeyGHIGRDADUISATB-GMKVZWAMSA-M
MW328.39 g/mol
LogP0.82
Rot. Bonds4

About (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 7061213) has the molecular formula C19H22NO4- and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID7061213
Molecular FormulaC19H22NO4-
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1
InChIInChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/p-1/t13-,14-,15-,16+,19-/m1/s1
InChIKeyGHIGRDADUISATB-GMKVZWAMSA-M
XLogP0.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772052
Methyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154614
2-[1-(Ethoxycarbonyl)piperidin-4-yl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 4914572
Sbb012217
CID 3151656
(3aS,6R,7aR)-propyl 2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389722
butyl (3aS,6R,7aR)-2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389826
Ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309615
Propan-2-yl 1-oxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 645004
4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid methyl ester
CID 651532
2-(3-Methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772032
Methyl 2-(butan-2-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154649
4-Oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 3157050

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 7061213) is (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1.
What is the InChIKey of (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is GHIGRDADUISATB-GMKVZWAMSA-M. The full InChI is InChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/p-1/t13-,14-,15-,16+,19-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 7061213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).