ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate

C9H12N6O3 — CID 139417088

IUPACethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)C(N=[N+]=[N-])C(N=[N+]=[N-])C1
InChIInChI=1S/C9H12N6O3/c1-2-18-9(17)5-3-6(12-14-10)8(13-15-11)7(16)4-5/h4,6-8,16H,2-3H2,1H3/t6?,7-,8?/m1/s1
InChIKeyLNUIZXRMSQTXSA-ZUEIMRROSA-N
MW252.23 g/mol
LogP1.60
Rot. Bonds4

About ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate

ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate (PubChem CID 139417088) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
PubChem CID139417088
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)C(N=[N+]=[N-])C(N=[N+]=[N-])C1
InChIInChI=1S/C9H12N6O3/c1-2-18-9(17)5-3-6(12-14-10)8(13-15-11)7(16)4-5/h4,6-8,16H,2-3H2,1H3/t6?,7-,8?/m1/s1
InChIKeyLNUIZXRMSQTXSA-ZUEIMRROSA-N
XLogP1.60
TPSA144.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
CID 101056300
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl (3S,4S,5S)-3-azido-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 102472694
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
CID 100939440
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 160550778
ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 102523607
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate (CID 139417088) is ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](O)C(N=[N+]=[N-])C(N=[N+]=[N-])C1.
What is the InChIKey of ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate?
The InChIKey is LNUIZXRMSQTXSA-ZUEIMRROSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-2-18-9(17)5-3-6(12-14-10)8(13-15-11)7(16)4-5/h4,6-8,16H,2-3H2,1H3/t6?,7-,8?/m1/s1.
What are the key properties of ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate?
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate has a molecular weight of 252.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 139417088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).