(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C8H11NO2 — CID 18389673

IUPAC(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILES[NH3+][C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H11NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H,10,11)/t4-,5-,6-,7+/m1/s1
InChIKeyFCYFJGGJCJDCPB-GBNDHIKLSA-N
MW153.18 g/mol
LogP-1.83
Rot. Bonds1

About (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389673) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389673
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILES[NH3+][C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H11NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H,10,11)/t4-,5-,6-,7+/m1/s1
InChIKeyFCYFJGGJCJDCPB-GBNDHIKLSA-N
XLogP-1.83
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 154609774
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7218088
3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 152769128
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
CID 13163688
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6567657
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389673) is (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate is [NH3+][C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FCYFJGGJCJDCPB-GBNDHIKLSA-N. The full InChI is InChI=1S/C8H11NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H,10,11)/t4-,5-,6-,7+/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 153.18 g/mol, XLogP of -1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).