(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol

C9H17N3O2 — CID 11106344

IUPAC(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol
SMILESCC(C)[C@H]1C[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C9H17N3O2/c1-5(2)6-3-7(11-12-10)9(14)8(13)4-6/h5-9,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyBDYWVUQEYQSNBH-BGZDPUMWSA-N
MW199.25 g/mol
LogP1.45
Rot. Bonds2

About (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol

(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol (PubChem CID 11106344) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol
PubChem CID11106344
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol
SMILESCC(C)[C@H]1C[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C9H17N3O2/c1-5(2)6-3-7(11-12-10)9(14)8(13)4-6/h5-9,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyBDYWVUQEYQSNBH-BGZDPUMWSA-N
XLogP1.45
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
CID 131137989
2,5-diazidocyclopentan-1-ol
CID 85255446
(1R,2R,3S)-3-azidocyclohexane-1,2-diol
CID 13427857
(1R,2S,3R)-3-azidocyclohexane-1,2-diol
CID 13427856
(1R,2S,3S)-3-azidocyclohexane-1,2-diol
CID 13427858
trans-(3R,4R)-3,4-diazidocyclopentan-1-ol
CID 173485365
(3R,4S)-4-azido-1-propan-2-ylpyrrolidin-3-ol
CID 121324208
(4R,5R,6S)-4-azido-6-methyloxane-2,5-diol
CID 16679756
(1R,2R,4S)-2-azido-4-(hydroxymethyl)cyclopentan-1-ol
CID 71378179
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
(1R,2R,4R)-2-azido-4-methyl-1-propan-2-ylcyclohexane
CID 11579227
(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane
CID 96930704

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol (CID 11106344) is (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol is CC(C)[C@H]1C[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol?
The InChIKey is BDYWVUQEYQSNBH-BGZDPUMWSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5(2)6-3-7(11-12-10)9(14)8(13)4-6/h5-9,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol?
(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol has a molecular weight of 199.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol is sourced from PubChem (CID 11106344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).