(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H22NO4- — CID 18390042

IUPAC(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@H](O4)[C@@H](C(=O)[O-])[C@@H]5C3=O)[C@@H]1C2
InChIInChI=1S/C19H23NO4/c1-18(2)11-4-3-10(12(18)7-11)8-20-9-19-6-5-13(24-19)14(17(22)23)15(19)16(20)21/h3,5-6,11-15H,4,7-9H2,1-2H3,(H,22,23)/p-1/t11-,12-,13-,14+,15+,19+/m0/s1
InChIKeyKFWIQRFOCDYDRG-OJVRTMFXSA-M
MW328.39 g/mol
LogP0.51
Rot. Bonds3

About (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18390042) has the molecular formula C19H22NO4- and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID18390042
Molecular FormulaC19H22NO4-
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@H](O4)[C@@H](C(=O)[O-])[C@@H]5C3=O)[C@@H]1C2
InChIInChI=1S/C19H23NO4/c1-18(2)11-4-3-10(12(18)7-11)8-20-9-19-6-5-13(24-19)14(17(22)23)15(19)16(20)21/h3,5-6,11-15H,4,7-9H2,1-2H3,(H,22,23)/p-1/t11-,12-,13-,14+,15+,19+/m0/s1
InChIKeyKFWIQRFOCDYDRG-OJVRTMFXSA-M
XLogP0.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

(1R,5S,6R,7S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99948021
(1S,5R,6S,7R)-3-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98184507
(1S,5R,6R,7R)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11869608
(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308668
(1R,5S,6S,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 22851922
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
(1R,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11860500
(1R,5S,6R,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18554921
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1R,5S,6S,7R)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21481111
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11888434

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18390042) is (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@H](O4)[C@@H](C(=O)[O-])[C@@H]5C3=O)[C@@H]1C2.
What is the InChIKey of (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is KFWIQRFOCDYDRG-OJVRTMFXSA-M. The full InChI is InChI=1S/C19H23NO4/c1-18(2)11-4-3-10(12(18)7-11)8-20-9-19-6-5-13(24-19)14(17(22)23)15(19)16(20)21/h3,5-6,11-15H,4,7-9H2,1-2H3,(H,22,23)/p-1/t11-,12-,13-,14+,15+,19+/m0/s1.
What are the key properties of (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-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 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 18390042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).