tert-butyl 6-amino-5-methyl-5-phenylhexanoate

C17H27NO2 — CID 153407915

IUPACtert-butyl 6-amino-5-methyl-5-phenylhexanoate
SMILESCC(C)(C)OC(=O)CCCC(C)(CN)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-16(2,3)20-15(19)11-8-12-17(4,13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,18H2,1-4H3
InChIKeyOOBZHFSSUIYBNQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 6-amino-5-methyl-5-phenylhexanoate

tert-butyl 6-amino-5-methyl-5-phenylhexanoate (PubChem CID 153407915) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl 6-amino-5-methyl-5-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-methyl-5-phenylhexanoate
PubChem CID153407915
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nametert-butyl 6-amino-5-methyl-5-phenylhexanoate
SMILESCC(C)(C)OC(=O)CCCC(C)(CN)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-16(2,3)20-15(19)11-8-12-17(4,13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,18H2,1-4H3
InChIKeyOOBZHFSSUIYBNQ-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
CID 25179992
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-methyl-5-phenylhexanoate?
The IUPAC name of tert-butyl 6-amino-5-methyl-5-phenylhexanoate (CID 153407915) is tert-butyl 6-amino-5-methyl-5-phenylhexanoate.
What is the SMILES notation for tert-butyl 6-amino-5-methyl-5-phenylhexanoate?
The canonical SMILES for tert-butyl 6-amino-5-methyl-5-phenylhexanoate is CC(C)(C)OC(=O)CCCC(C)(CN)c1ccccc1.
What is the InChIKey of tert-butyl 6-amino-5-methyl-5-phenylhexanoate?
The InChIKey is OOBZHFSSUIYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-16(2,3)20-15(19)11-8-12-17(4,13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,18H2,1-4H3.
What are the key properties of tert-butyl 6-amino-5-methyl-5-phenylhexanoate?
tert-butyl 6-amino-5-methyl-5-phenylhexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-methyl-5-phenylhexanoate is sourced from PubChem (CID 153407915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).