methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate

C15H25NO3 — CID 21304446

IUPACmethyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate
SMILES[H]/N=C(/OC12CCC(CC1)CC2)C(C)C(C)C(=O)OC
InChIInChI=1S/C15H25NO3/c1-10(11(2)14(17)18-3)13(16)19-15-7-4-12(5-8-15)6-9-15/h10-12,16H,4-9H2,1-3H3/b16-13+
InChIKeyKRAMXTWJKFUSOH-DTQAZKPQSA-N
MW267.37 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate

methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate (PubChem CID 21304446) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate
PubChem CID21304446
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate
SMILES[H]/N=C(/OC12CCC(CC1)CC2)C(C)C(C)C(=O)OC
InChIInChI=1S/C15H25NO3/c1-10(11(2)14(17)18-3)13(16)19-15-7-4-12(5-8-15)6-9-15/h10-12,16H,4-9H2,1-3H3/b16-13+
InChIKeyKRAMXTWJKFUSOH-DTQAZKPQSA-N
XLogP3.15
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate?
The IUPAC name of methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate (CID 21304446) is methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate?
The canonical SMILES for methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate is [H]/N=C(/OC12CCC(CC1)CC2)C(C)C(C)C(=O)OC.
What is the InChIKey of methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate?
The InChIKey is KRAMXTWJKFUSOH-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(11(2)14(17)18-3)13(16)19-15-7-4-12(5-8-15)6-9-15/h10-12,16H,4-9H2,1-3H3/b16-13+.
What are the key properties of methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate?
methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate has a molecular weight of 267.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-bicyclo[2.2.2]octanyloxy)-4-imino-2,3-dimethylbutanoate is sourced from PubChem (CID 21304446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).