(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H19NO6 — CID 101129508

IUPAC(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)O[C@@H]1[C@H]2C=C[C@H](C2)[C@]1(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO6/c1-2-24-17(23)25-14-12-8-9-13(10-12)18(14,16(21)22)19-15(20)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,14+,18+/m0/s1
InChIKeyJCTSIHDBCISKKJ-HNSFDTNUSA-N
MW345.35 g/mol
LogP1.99
Rot. Bonds5

About (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101129508) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID101129508
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)O[C@@H]1[C@H]2C=C[C@H](C2)[C@]1(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO6/c1-2-24-17(23)25-14-12-8-9-13(10-12)18(14,16(21)22)19-15(20)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,14+,18+/m0/s1
InChIKeyJCTSIHDBCISKKJ-HNSFDTNUSA-N
XLogP1.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4S)-2-benzamido-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10754708
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
(1S,6R)-1-benzamido-6-hydroxy-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 11346785
trans-ethyl (1S,2R)-1-benzamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 70700365
ethyl 2-(2-benzoylhydrazinyl)propanoate
CID 19432092
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
CID 6332799
CID 6332799
(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
CID 122581565
benzohydrazide;propane
CID 90709051
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (2S)-2-(2-benzoylhydrazinyl)-2-cyclohexylacetate
CID 142714255
(1R,2R,3R,4S)-2-benzamido-3-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 11823874

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101129508) is (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)O[C@@H]1[C@H]2C=C[C@H](C2)[C@]1(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JCTSIHDBCISKKJ-HNSFDTNUSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-24-17(23)25-14-12-8-9-13(10-12)18(14,16(21)22)19-15(20)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,14+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-benzamido-3-ethoxycarbonyloxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101129508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).