methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate

C13H21NO3 — CID 157474072

IUPACmethyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC(=O)CN)(CC1)CC2
InChIInChI=1S/C13H21NO3/c1-17-11(16)13-5-2-12(3-6-13,4-7-13)8-10(15)9-14/h2-9,14H2,1H3
InChIKeyHNAPAVNMESHMRN-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.42
Rot. Bonds4

About methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 157474072) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID157474072
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC(=O)CN)(CC1)CC2
InChIInChI=1S/C13H21NO3/c1-17-11(16)13-5-2-12(3-6-13,4-7-13)8-10(15)9-14/h2-9,14H2,1H3
InChIKeyHNAPAVNMESHMRN-UHFFFAOYSA-N
XLogP1.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-amino-2-oxopropyl)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-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156619989
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
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 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
CID 141090842
methyl 4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]bicyclo[2.2.2]octane-1-carboxylate
CID 22591691
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 142915931

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate (CID 157474072) is methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC(=O)CN)(CC1)CC2.
What is the InChIKey of methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HNAPAVNMESHMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-17-11(16)13-5-2-12(3-6-13,4-7-13)8-10(15)9-14/h2-9,14H2,1H3.
What are the key properties of methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 157474072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).