methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate

C12H21NO3 — CID 86788954

IUPACmethyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC2CCC2)CCOCC1
InChIInChI=1S/C12H21NO3/c1-15-11(14)12(5-7-16-8-6-12)9-13-10-3-2-4-10/h10,13H,2-9H2,1H3
InChIKeyGPWAUCWGKZXOOT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.10
Rot. Bonds4

About methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate

methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate (PubChem CID 86788954) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate
PubChem CID86788954
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC2CCC2)CCOCC1
InChIInChI=1S/C12H21NO3/c1-15-11(14)12(5-7-16-8-6-12)9-13-10-3-2-4-10/h10,13H,2-9H2,1H3
InChIKeyGPWAUCWGKZXOOT-UHFFFAOYSA-N
XLogP1.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate (CID 86788954) is methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate is COC(=O)C1(CNC2CCC2)CCOCC1.
What is the InChIKey of methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate?
The InChIKey is GPWAUCWGKZXOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-15-11(14)12(5-7-16-8-6-12)9-13-10-3-2-4-10/h10,13H,2-9H2,1H3.
What are the key properties of methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate?
methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate is sourced from PubChem (CID 86788954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).