methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate

C13H16F3NO3 — CID 60861488

IUPACmethyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
SMILESCOC(=O)CCCC(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-19-12(18)4-2-3-11(17)9-5-7-10(8-6-9)20-13(14,15)16/h5-8,11H,2-4,17H2,1H3
InChIKeyFRDBHOGHORVQLX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.93
Rot. Bonds6

About methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate

methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate (PubChem CID 60861488) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
PubChem CID60861488
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
SMILESCOC(=O)CCCC(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-19-12(18)4-2-3-11(17)9-5-7-10(8-6-9)20-13(14,15)16/h5-8,11H,2-4,17H2,1H3
InChIKeyFRDBHOGHORVQLX-UHFFFAOYSA-N
XLogP2.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
CID 11179045

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate?
The IUPAC name of methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate (CID 60861488) is methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate.
What is the SMILES notation for methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate?
The canonical SMILES for methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate is COC(=O)CCCC(N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate?
The InChIKey is FRDBHOGHORVQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-19-12(18)4-2-3-11(17)9-5-7-10(8-6-9)20-13(14,15)16/h5-8,11H,2-4,17H2,1H3.
What are the key properties of methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate?
methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate has a molecular weight of 291.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate is sourced from PubChem (CID 60861488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).