ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

C9H13NO3 — CID 62706913

IUPACethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2N[C@@H]2[C@@H](O)C1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)5-3-6-8(10-6)7(11)4-5/h3,6-8,10-11H,2,4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyZEJSSACSBSZYER-FXQIFTODSA-N
MW183.21 g/mol
LogP-0.42
Rot. Bonds2

About ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 62706913) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID62706913
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2N[C@@H]2[C@@H](O)C1
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)5-3-6-8(10-6)7(11)4-5/h3,6-8,10-11H,2,4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyZEJSSACSBSZYER-FXQIFTODSA-N
XLogP-0.42
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate;ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 157363483
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 130127330
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 1,2-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 67909631

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 62706913) is ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@@H]2N[C@@H]2[C@@H](O)C1.
What is the InChIKey of ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is ZEJSSACSBSZYER-FXQIFTODSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-9(12)5-3-6-8(10-6)7(11)4-5/h3,6-8,10-11H,2,4H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 62706913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).