methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate

C10H15N3O3 — CID 173489133

IUPACmethyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OC)CC(N=[N+]=[N-])C1O
InChIInChI=1S/C10H15N3O3/c1-3-6-4-7(10(15)16-2)5-8(9(6)14)12-13-11/h3,7-9,14H,4-5H2,1-2H3/b6-3+
InChIKeyUCMXKSJHAZCVJD-ZZXKWVIFSA-N
MW225.25 g/mol
LogP1.56
Rot. Bonds2

About methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate

methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate (PubChem CID 173489133) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate
PubChem CID173489133
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OC)CC(N=[N+]=[N-])C1O
InChIInChI=1S/C10H15N3O3/c1-3-6-4-7(10(15)16-2)5-8(9(6)14)12-13-11/h3,7-9,14H,4-5H2,1-2H3/b6-3+
InChIKeyUCMXKSJHAZCVJD-ZZXKWVIFSA-N
XLogP1.56
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
CID 90984151
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954467
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
methyl 4-azidopyrrolidine-2-carboxylate
CID 14036246
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
methyl 3-azidobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130004645

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate (CID 173489133) is methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate is C/C=C1\CC(C(=O)OC)CC(N=[N+]=[N-])C1O.
What is the InChIKey of methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is UCMXKSJHAZCVJD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-6-4-7(10(15)16-2)5-8(9(6)14)12-13-11/h3,7-9,14H,4-5H2,1-2H3/b6-3+.
What are the key properties of methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate?
methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 173489133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).