ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate

C9H13N7O5 — CID 138984313

IUPACethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(N=[N+]=[N-])C(N=[N+]=[N-])[C@H](O)C1[N+](=O)[O-]
InChIInChI=1S/C9H13N7O5/c1-2-21-9(18)4-3-5(12-14-10)6(13-15-11)8(17)7(4)16(19)20/h4-8,17H,2-3H2,1H3/t4?,5?,6?,7?,8-/m0/s1
InChIKeyGJKBUWGCFDHKGM-WNBHMGEASA-N
MW299.25 g/mol
LogP0.93
Rot. Bonds5

About ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate

ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate (PubChem CID 138984313) has the molecular formula C9H13N7O5 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
PubChem CID138984313
Molecular FormulaC9H13N7O5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Nameethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(N=[N+]=[N-])C(N=[N+]=[N-])[C@H](O)C1[N+](=O)[O-]
InChIInChI=1S/C9H13N7O5/c1-2-21-9(18)4-3-5(12-14-10)6(13-15-11)8(17)7(4)16(19)20/h4-8,17H,2-3H2,1H3/t4?,5?,6?,7?,8-/m0/s1
InChIKeyGJKBUWGCFDHKGM-WNBHMGEASA-N
XLogP0.93
TPSA187.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 59091281
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate
CID 163202627
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
CID 139417091
ethyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 18643573
ethyl 4-amino-2-hydroxycyclohexane-1-carboxylate
CID 117046513
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate?
The IUPAC name of ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate (CID 138984313) is ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate is CCOC(=O)C1CC(N=[N+]=[N-])C(N=[N+]=[N-])[C@H](O)C1[N+](=O)[O-].
What is the InChIKey of ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate?
The InChIKey is GJKBUWGCFDHKGM-WNBHMGEASA-N. The full InChI is InChI=1S/C9H13N7O5/c1-2-21-9(18)4-3-5(12-14-10)6(13-15-11)8(17)7(4)16(19)20/h4-8,17H,2-3H2,1H3/t4?,5?,6?,7?,8-/m0/s1.
What are the key properties of ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate?
ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 138984313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).