(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol

C15H29NO2 — CID 171593930

IUPAC(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol
SMILESC[C@@H](OCC12CCC(CC1)CC2)[C@H](N)C(C)(C)O
InChIInChI=1S/C15H29NO2/c1-11(13(16)14(2,3)17)18-10-15-7-4-12(5-8-15)6-9-15/h11-13,17H,4-10,16H2,1-3H3/t11-,12?,13+,15?/m1/s1
InChIKeyFESIKOIOMGYPPM-UQJCBBSYSA-N
MW255.40 g/mol
LogP2.46
Rot. Bonds5

About (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol

(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol (PubChem CID 171593930) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol
PubChem CID171593930
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol
SMILESC[C@@H](OCC12CCC(CC1)CC2)[C@H](N)C(C)(C)O
InChIInChI=1S/C15H29NO2/c1-11(13(16)14(2,3)17)18-10-15-7-4-12(5-8-15)6-9-15/h11-13,17H,4-10,16H2,1-3H3/t11-,12?,13+,15?/m1/s1
InChIKeyFESIKOIOMGYPPM-UQJCBBSYSA-N
XLogP2.46
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol with MolForge

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Related Compounds

2-(1-bicyclo[2.2.2]octanyl)ethyl 2-methylpropanoate
CID 170937729
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
3-(1-bicyclo[2.2.1]heptanylmethoxy)-2-formamido-N-methylbutanamide
CID 170758734
1-[[(2R)-3-methylbutan-2-yl]oxymethyl]adamantane
CID 59584178
(3S)-3-[(2R)-2-aminopropoxy]-2-methylbutan-2-ol
CID 167005628
2-amino-3-(1-bicyclo[2.2.2]octanyl)propanoic acid
CID 130806109
3-[(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butoxy]pentan-1-ol
CID 170758733
tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 170758850
3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-(oxan-4-yloxy)butan-2-amine
CID 175981415
(2-ethyl-2-hydroxycyclobutyl) 3-amino-2,2-dimethylbutanoate
CID 129145511
1,1-bis(1-bicyclo[2.2.2]octanyl)-2,2-dimethylpropan-1-ol
CID 14866453
1-(propan-2-yloxymethyl)bicyclo[1.1.1]pentane
CID 170521217

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol?
The IUPAC name of (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol (CID 171593930) is (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol.
What is the SMILES notation for (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol?
The canonical SMILES for (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol is C[C@@H](OCC12CCC(CC1)CC2)[C@H](N)C(C)(C)O.
What is the InChIKey of (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol?
The InChIKey is FESIKOIOMGYPPM-UQJCBBSYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-11(13(16)14(2,3)17)18-10-15-7-4-12(5-8-15)6-9-15/h11-13,17H,4-10,16H2,1-3H3/t11-,12?,13+,15?/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol?
(3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol has a molecular weight of 255.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(1-bicyclo[2.2.2]octanylmethoxy)-2-methylpentan-2-ol is sourced from PubChem (CID 171593930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).