3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate

C12H23NO3 — CID 115440262

IUPAC3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
SMILESCC(C)C(C)OC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-9(2)10(3)16-11(14)12(8-13)4-6-15-7-5-12/h9-10H,4-8,13H2,1-3H3
InChIKeyVTJFIWKKTXWCGV-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.33
Rot. Bonds4

About 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate

3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 115440262) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
PubChem CID115440262
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
SMILESCC(C)C(C)OC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-9(2)10(3)16-11(14)12(8-13)4-6-15-7-5-12/h9-10H,4-8,13H2,1-3H3
InChIKeyVTJFIWKKTXWCGV-UHFFFAOYSA-N
XLogP1.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methylbutan-2-yl 4-(aminomethyl)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

Related Compounds

pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 102982557
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
butan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451019
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
CID 116603098
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
1-methoxypropan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451059
(2-methylcyclohexyl) 4-(aminomethyl)oxane-4-carboxylate
CID 115440228
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 115439212
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate (CID 115440262) is 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate is CC(C)C(C)OC(=O)C1(CN)CCOCC1.
What is the InChIKey of 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is VTJFIWKKTXWCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)10(3)16-11(14)12(8-13)4-6-15-7-5-12/h9-10H,4-8,13H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 115440262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).