3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate

C13H25NO2 — CID 81162022

IUPAC3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate
SMILESCC(C)(C)CCOC(=O)CC1(CN)CCC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)7-8-16-11(15)9-13(10-14)5-4-6-13/h4-10,14H2,1-3H3
InChIKeyFVAZCQIVTUIQJU-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds5

About 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate

3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate (PubChem CID 81162022) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate
PubChem CID81162022
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate
SMILESCC(C)(C)CCOC(=O)CC1(CN)CCC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)7-8-16-11(15)9-13(10-14)5-4-6-13/h4-10,14H2,1-3H3
InChIKeyFVAZCQIVTUIQJU-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161128
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
2-methylpropyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161222
methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
CID 66098922
1-methoxypropan-2-yl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161403
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
CID 66096622
cyclobutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162285
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304
1-[1-(aminomethyl)cyclobutyl]-3-methoxypropan-2-one
CID 116599421
prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride
CID 66743418

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate?
The IUPAC name of 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate (CID 81162022) is 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate.
What is the SMILES notation for 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate?
The canonical SMILES for 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate is CC(C)(C)CCOC(=O)CC1(CN)CCC1.
What is the InChIKey of 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate?
The InChIKey is FVAZCQIVTUIQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)7-8-16-11(15)9-13(10-14)5-4-6-13/h4-10,14H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate?
3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate is sourced from PubChem (CID 81162022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).