(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate

C16H31NO3 — CID 166926178

IUPAC(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC1CC(COC(=O)C(C)(CN)CC(C)(C)C)CCO1
InChIInChI=1S/C16H31NO3/c1-12-8-13(6-7-19-12)9-20-14(18)16(5,11-17)10-15(2,3)4/h12-13H,6-11,17H2,1-5H3
InChIKeyJRJHKVYTPIRSAC-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.75
Rot. Bonds5

About (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate

(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate (PubChem CID 166926178) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
PubChem CID166926178
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC1CC(COC(=O)C(C)(CN)CC(C)(C)C)CCO1
InChIInChI=1S/C16H31NO3/c1-12-8-13(6-7-19-12)9-20-14(18)16(5,11-17)10-15(2,3)4/h12-13H,6-11,17H2,1-5H3
InChIKeyJRJHKVYTPIRSAC-UHFFFAOYSA-N
XLogP2.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The IUPAC name of (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate (CID 166926178) is (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate is CC1CC(COC(=O)C(C)(CN)CC(C)(C)C)CCO1.
What is the InChIKey of (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The InChIKey is JRJHKVYTPIRSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12-8-13(6-7-19-12)9-20-14(18)16(5,11-17)10-15(2,3)4/h12-13H,6-11,17H2,1-5H3.
What are the key properties of (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate?
(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate has a molecular weight of 285.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 166926178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).