(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate

C13H23NO2 — CID 146393560

IUPAC(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate
SMILESCNC(=O)OC12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C13H23NO2/c1-10(2)12-4-7-13(8-5-12,9-6-12)16-11(15)14-3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyOFYMFJXURVHIPF-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.09
Rot. Bonds2

About (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate

(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate (PubChem CID 146393560) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate.

Molecular Properties

Compound Name(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate
PubChem CID146393560
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate
SMILESCNC(=O)OC12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C13H23NO2/c1-10(2)12-4-7-13(8-5-12,9-6-12)16-11(15)14-3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyOFYMFJXURVHIPF-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
CID 159542444
(1-phenylcyclopropyl) N-methylcarbamate
CID 174645561
(2S)-2-hydroxy-3,3-dimethyl-N-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)butanamide
CID 168727038
1-hydroxyethyl N-methylcarbamate
CID 21270273
1,5-di(propan-2-yl)bicyclo[3.3.3]undecane
CID 177092419
3-hydroxybutan-2-yl N-methylcarbamate
CID 55286008
[1-(3,5-difluorophenyl)cyclopropyl] N-methylcarbamate
CID 166769657
1-propan-2-yl-4-prop-1-en-2-ylbicyclo[2.2.2]octane
CID 143346780
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
ethane;bis(methyl N-methylcarbamate)
CID 91355167
methane;bis(methyl N-methylcarbamate)
CID 159560145
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate?
The IUPAC name of (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate (CID 146393560) is (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate.
What is the SMILES notation for (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate?
The canonical SMILES for (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate is CNC(=O)OC12CCC(C(C)C)(CC1)CC2.
What is the InChIKey of (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate?
The InChIKey is OFYMFJXURVHIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)12-4-7-13(8-5-12,9-6-12)16-11(15)14-3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate?
(4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate has a molecular weight of 225.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1-bicyclo[2.2.2]octanyl) N-methylcarbamate is sourced from PubChem (CID 146393560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).