[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate

C12H23NO3 — CID 142374845

IUPAC[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(14)16-11(2,3)8-12(9-13)4-6-15-7-5-12/h4-9,13H2,1-3H3
InChIKeyXDTZNDPSPVHIKL-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.47
Rot. Bonds4

About [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate

[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate (PubChem CID 142374845) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate
PubChem CID142374845
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(14)16-11(2,3)8-12(9-13)4-6-15-7-5-12/h4-9,13H2,1-3H3
InChIKeyXDTZNDPSPVHIKL-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
3-[4-(aminomethyl)oxan-4-yl]propanoic acid
CID 164936561
tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
CID 130674392
(2,4-dimethyl-4-morpholin-4-ylpentan-2-yl) acetate
CID 143503686
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
tert-butyl acetate;oxolane
CID 174954006
[4-(2-methoxyethyl)oxan-4-yl]methanamine
CID 25220540
N-[4-(aminomethyl)oxan-4-yl]-3-methoxy-3-methylbutanamide
CID 106297328
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637

Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate (CID 142374845) is [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CC1(CN)CCOCC1.
What is the InChIKey of [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate?
The InChIKey is XDTZNDPSPVHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(14)16-11(2,3)8-12(9-13)4-6-15-7-5-12/h4-9,13H2,1-3H3.
What are the key properties of [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate?
[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate has a molecular weight of 229.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 142374845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).