methyl 4-aminocubane-1-carboxylate

C10H11NO2 — CID 122551191

IUPACmethyl 4-aminocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41N
InChIInChI=1S/C10H11NO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,11H2,1H3
InChIKeyLIOSPLWZMZDFCM-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.39
Rot. Bonds1

About methyl 4-aminocubane-1-carboxylate

methyl 4-aminocubane-1-carboxylate (PubChem CID 122551191) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 4-aminocubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-aminocubane-1-carboxylate
PubChem CID122551191
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 4-aminocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41N
InChIInChI=1S/C10H11NO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,11H2,1H3
InChIKeyLIOSPLWZMZDFCM-UHFFFAOYSA-N
XLogP-0.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-aminocubane-1-carboxylate?
The IUPAC name of methyl 4-aminocubane-1-carboxylate (CID 122551191) is methyl 4-aminocubane-1-carboxylate.
What is the SMILES notation for methyl 4-aminocubane-1-carboxylate?
The canonical SMILES for methyl 4-aminocubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41N.
What is the InChIKey of methyl 4-aminocubane-1-carboxylate?
The InChIKey is LIOSPLWZMZDFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,11H2,1H3.
What are the key properties of methyl 4-aminocubane-1-carboxylate?
methyl 4-aminocubane-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminocubane-1-carboxylate is sourced from PubChem (CID 122551191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).