(5S,7R)-1-azido-3-methyladamantane

C11H17N3 — CID 92530301

IUPAC(5S,7R)-1-azido-3-methyladamantane
SMILESCC12C[C@H]3C[C@@H](C1)CC(N=[N+]=[N-])(C3)C2
InChIInChI=1S/C11H17N3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)13-14-12/h8-9H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyZTZVVHOMAGTOJW-IXBNRNDTSA-N
MW191.28 g/mol
LogP3.66
Rot. Bonds1

About (5S,7R)-1-azido-3-methyladamantane

(5S,7R)-1-azido-3-methyladamantane (PubChem CID 92530301) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (5S,7R)-1-azido-3-methyladamantane.

Molecular Properties

Compound Name(5S,7R)-1-azido-3-methyladamantane
PubChem CID92530301
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(5S,7R)-1-azido-3-methyladamantane
SMILESCC12C[C@H]3C[C@@H](C1)CC(N=[N+]=[N-])(C3)C2
InChIInChI=1S/C11H17N3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)13-14-12/h8-9H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyZTZVVHOMAGTOJW-IXBNRNDTSA-N
XLogP3.66
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-(3-methyl-1-adamantyl)methanimine
CID 163642390
3-azidoadamantan-1-ol;hepta-1,3,5-triyne
CID 167678065
(3-methyl-1-adamantyl)phosphane
CID 14906503
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
(1R,3S)-5-azidoadamantan-2-one
CID 10845394
5-azidoadamantan-2-one
CID 15807708
adamantane;1-methyladamantane
CID 53425859
(3-methyl-1-adamantyl)methanethiol
CID 91806704
1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
CID 59460064
3-azido-3-methylcyclobutan-1-amine
CID 150674806
(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
CID 98044283
(1R,3S,5S)-1-azido-3-ethyl-1,3,5-trimethylcyclohexane
CID 10512063

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-azido-3-methyladamantane?
The IUPAC name of (5S,7R)-1-azido-3-methyladamantane (CID 92530301) is (5S,7R)-1-azido-3-methyladamantane.
What is the SMILES notation for (5S,7R)-1-azido-3-methyladamantane?
The canonical SMILES for (5S,7R)-1-azido-3-methyladamantane is CC12C[C@H]3C[C@@H](C1)CC(N=[N+]=[N-])(C3)C2.
What is the InChIKey of (5S,7R)-1-azido-3-methyladamantane?
The InChIKey is ZTZVVHOMAGTOJW-IXBNRNDTSA-N. The full InChI is InChI=1S/C11H17N3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)13-14-12/h8-9H,2-7H2,1H3/t8-,9+,10?,11?.
What are the key properties of (5S,7R)-1-azido-3-methyladamantane?
(5S,7R)-1-azido-3-methyladamantane has a molecular weight of 191.28 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-azido-3-methyladamantane is sourced from PubChem (CID 92530301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).