1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid

C9H18N2O3 — CID 70359277

IUPAC1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid
SMILESCNC(=O)O.OC1CN2CCC1CC2
InChIInChI=1S/C7H13NO.C2H5NO2/c9-7-5-8-3-1-6(7)2-4-8;1-3-2(4)5/h6-7,9H,1-5H2;3H,1H3,(H,4,5)
InChIKeySKRLVRNICSZULE-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.04
Rot. Bonds

About 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid

1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid (PubChem CID 70359277) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid
PubChem CID70359277
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid
SMILESCNC(=O)O.OC1CN2CCC1CC2
InChIInChI=1S/C7H13NO.C2H5NO2/c9-7-5-8-3-1-6(7)2-4-8;1-3-2(4)5/h6-7,9H,1-5H2;3H,1H3,(H,4,5)
InChIKeySKRLVRNICSZULE-UHFFFAOYSA-N
XLogP-0.04
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
3-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434705
(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol
CID 161324860
(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
CID 103235366
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(methyl)amino]propanoic acid
CID 62639370
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
CID 43121641
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid (CID 70359277) is 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid is CNC(=O)O.OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid?
The InChIKey is SKRLVRNICSZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2H5NO2/c9-7-5-8-3-1-6(7)2-4-8;1-3-2(4)5/h6-7,9H,1-5H2;3H,1H3,(H,4,5).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid?
1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid has a molecular weight of 202.25 g/mol, XLogP of -0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid is sourced from PubChem (CID 70359277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).