cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate

C9H15N3O3 — CID 129167727

IUPACcis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O)C(N=[N+]=[N-])C1
InChIInChI=1S/C9H15N3O3/c1-2-15-9(14)6-3-4-8(13)7(5-6)11-12-10/h6-8,13H,2-5H2,1H3/t6-,7?,8+/m1/s1
InChIKeyZSEPOKOVRBPMOH-QUFPSDLASA-N
MW213.24 g/mol
LogP1.39
Rot. Bonds3

About cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate

cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate (PubChem CID 129167727) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
PubChem CID129167727
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namecis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O)C(N=[N+]=[N-])C1
InChIInChI=1S/C9H15N3O3/c1-2-15-9(14)6-3-4-8(13)7(5-6)11-12-10/h6-8,13H,2-5H2,1H3/t6-,7?,8+/m1/s1
InChIKeyZSEPOKOVRBPMOH-QUFPSDLASA-N
XLogP1.39
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.39
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

ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 18643573
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
[(2R,3R)-3-azido-2-ethoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 59091281
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate (CID 129167727) is cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](O)C(N=[N+]=[N-])C1.
What is the InChIKey of cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is ZSEPOKOVRBPMOH-QUFPSDLASA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-15-9(14)6-3-4-8(13)7(5-6)11-12-10/h6-8,13H,2-5H2,1H3/t6-,7?,8+/m1/s1.
What are the key properties of cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate?
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 129167727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).