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

C10H15NO2 — CID 11886809

IUPACethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeySMNRHCYSKKEJLS-XAVMHZPKSA-N
MW181.23 g/mol
LogP0.70
Rot. Bonds2

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

ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11886809) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11886809
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeySMNRHCYSKKEJLS-XAVMHZPKSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbohydrazide
CID 11205990
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11886809) is ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SMNRHCYSKKEJLS-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11886809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).