methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate

C12H23NO3 — CID 115248746

IUPACmethyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate
SMILESCCCCCN(C)CC1(C(=O)OC)COC1
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-13(2)8-12(9-16-10-12)11(14)15-3/h4-10H2,1-3H3
InChIKeyCZMVHWCLKKIJKU-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate

methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate (PubChem CID 115248746) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate
PubChem CID115248746
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate
SMILESCCCCCN(C)CC1(C(=O)OC)COC1
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-13(2)8-12(9-16-10-12)11(14)15-3/h4-10H2,1-3H3
InChIKeyCZMVHWCLKKIJKU-UHFFFAOYSA-N
XLogP1.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate (CID 115248746) is methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate is CCCCCN(C)CC1(C(=O)OC)COC1.
What is the InChIKey of methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate?
The InChIKey is CZMVHWCLKKIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-7-13(2)8-12(9-16-10-12)11(14)15-3/h4-10H2,1-3H3.
What are the key properties of methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate?
methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[methyl(pentyl)amino]methyl]oxetane-3-carboxylate is sourced from PubChem (CID 115248746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).