1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate

C16H33NO3 — CID 146555056

IUPAC1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate
SMILESCCCCC(N)C(=O)OC(C)COC(C)(C)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-8-9-10-13(17)14(18)20-12(2)11-19-16(6,7)15(3,4)5/h12-13H,8-11,17H2,1-7H3
InChIKeyQDQAPMXGUFAXAD-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.28
Rot. Bonds8

About 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate

1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate (PubChem CID 146555056) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate.

Molecular Properties

Compound Name1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate
PubChem CID146555056
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate
SMILESCCCCC(N)C(=O)OC(C)COC(C)(C)C(C)(C)C
InChIInChI=1S/C16H33NO3/c1-8-9-10-13(17)14(18)20-12(2)11-19-16(6,7)15(3,4)5/h12-13H,8-11,17H2,1-7H3
InChIKeyQDQAPMXGUFAXAD-UHFFFAOYSA-N
XLogP3.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxypropan-2-yl (2S)-2-aminohexanoate
CID 107145228
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
methyl (2S)-2-aminohexanoate
CID 7018840
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-aminooctadecanoate
CID 85318598
2-ethylhexyl 2-aminohexanoate
CID 61303871
1-methoxypropan-2-yl (2S)-2-amino-4-hydroxybutanoate
CID 107825394
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate?
The IUPAC name of 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate (CID 146555056) is 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate.
What is the SMILES notation for 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate?
The canonical SMILES for 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate is CCCCC(N)C(=O)OC(C)COC(C)(C)C(C)(C)C.
What is the InChIKey of 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate?
The InChIKey is QDQAPMXGUFAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-8-9-10-13(17)14(18)20-12(2)11-19-16(6,7)15(3,4)5/h12-13H,8-11,17H2,1-7H3.
What are the key properties of 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate?
1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate has a molecular weight of 287.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylbutan-2-yloxy)propan-2-yl 2-aminohexanoate is sourced from PubChem (CID 146555056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).