cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate

C8H13N3O3 — CID 11735779

IUPACcis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H13N3O3/c1-14-7(12)8(13)5-3-2-4-6(8)10-11-9/h6,13H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyXYTTUFMOTNELFH-XPUUQOCRSA-N
MW199.21 g/mol
LogP1.14
Rot. Bonds2

About cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate

cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate (PubChem CID 11735779) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate
PubChem CID11735779
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namecis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H13N3O3/c1-14-7(12)8(13)5-3-2-4-6(8)10-11-9/h6,13H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyXYTTUFMOTNELFH-XPUUQOCRSA-N
XLogP1.14
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.14
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1,2-diazidocyclohexyl)carbamate
CID 149433762
(4S,9S)-4,9-diazidospiro[4.4]nonane
CID 58321015
4,9-diazidospiro[4.4]nonane
CID 58321035
methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
CID 54892504
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873198
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414
1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate
CID 141117000
methyl 1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82856905

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate (CID 11735779) is cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate is COC(=O)[C@]1(O)CCCC[C@@H]1N=[N+]=[N-].
What is the InChIKey of cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate?
The InChIKey is XYTTUFMOTNELFH-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-14-7(12)8(13)5-3-2-4-6(8)10-11-9/h6,13H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate?
cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11735779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).