(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate

C13H25NO4 — CID 106666095

IUPAC(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCOCC1
InChIInChI=1S/C13H25NO4/c1-12(2,16-3)4-9-18-11(15)13(10-14)5-7-17-8-6-13/h4-10,14H2,1-3H3
InChIKeyHHKQOUFRAGGDKV-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.10
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate

(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 106666095) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
PubChem CID106666095
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCOCC1
InChIInChI=1S/C13H25NO4/c1-12(2,16-3)4-9-18-11(15)13(10-14)5-7-17-8-6-13/h4-10,14H2,1-3H3
InChIKeyHHKQOUFRAGGDKV-UHFFFAOYSA-N
XLogP1.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
CID 106666128
(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 106666096
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
2-[(2-methylpropan-2-yl)oxy]ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 112588020
3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 115440262
3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440250
N-[4-(aminomethyl)oxan-4-yl]-3-methoxy-3-methylbutanamide
CID 106297328
oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
CID 113310259
pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 102982557
4-(aminomethyl)-N,N-bis(2-methoxyethyl)oxane-4-carboxamide;hydrochloride
CID 120917290
1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
CID 116603098
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate (CID 106666095) is (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate is COC(C)(C)CCOC(=O)C1(CN)CCOCC1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is HHKQOUFRAGGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2,16-3)4-9-18-11(15)13(10-14)5-7-17-8-6-13/h4-10,14H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate?
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 106666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).