methyl 4-(aminomethyl)cubane-1-carboxylate

C11H13NO2 — CID 59460933

IUPACmethyl 4-(aminomethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41CN
InChIInChI=1S/C11H13NO2/c1-14-9(13)11-6-3-7(11)5-8(11)4(6)10(3,5)2-12/h3-8H,2,12H2,1H3
InChIKeyFSXFBANXWDQTKR-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.14
Rot. Bonds2

About methyl 4-(aminomethyl)cubane-1-carboxylate

methyl 4-(aminomethyl)cubane-1-carboxylate (PubChem CID 59460933) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 4-(aminomethyl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)cubane-1-carboxylate
PubChem CID59460933
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 4-(aminomethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41CN
InChIInChI=1S/C11H13NO2/c1-14-9(13)11-6-3-7(11)5-8(11)4(6)10(3,5)2-12/h3-8H,2,12H2,1H3
InChIKeyFSXFBANXWDQTKR-UHFFFAOYSA-N
XLogP-0.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)cubane-1-carboxylate (CID 59460933) is methyl 4-(aminomethyl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41CN.
What is the InChIKey of methyl 4-(aminomethyl)cubane-1-carboxylate?
The InChIKey is FSXFBANXWDQTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-9(13)11-6-3-7(11)5-8(11)4(6)10(3,5)2-12/h3-8H,2,12H2,1H3.
What are the key properties of methyl 4-(aminomethyl)cubane-1-carboxylate?
methyl 4-(aminomethyl)cubane-1-carboxylate has a molecular weight of 191.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)cubane-1-carboxylate is sourced from PubChem (CID 59460933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).