methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate

C14H25NO2 — CID 156619989

IUPACmethyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(C)C)(CC1)CC2
InChIInChI=1S/C14H25NO2/c1-11(2)15-10-13-4-7-14(8-5-13,9-6-13)12(16)17-3/h11,15H,4-10H2,1-3H3
InChIKeyAHNSDUHJSSSWDF-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 156619989) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID156619989
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(C)C)(CC1)CC2
InChIInChI=1S/C14H25NO2/c1-11(2)15-10-13-4-7-14(8-5-13,9-6-13)12(16)17-3/h11,15H,4-10H2,1-3H3
InChIKeyAHNSDUHJSSSWDF-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 157474072
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 174359757
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 134962529
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 156619989) is methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(C)C)(CC1)CC2.
What is the InChIKey of methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is AHNSDUHJSSSWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(2)15-10-13-4-7-14(8-5-13,9-6-13)12(16)17-3/h11,15H,4-10H2,1-3H3.
What are the key properties of methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 156619989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).