tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate

C16H23F2NO3 — CID 142451403

IUPACtert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)CCC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NO3/c1-16(2,3)22-14(20)9-8-11(10-19)12-6-4-5-7-13(12)21-15(17)18/h4-7,11,15H,8-10,19H2,1-3H3
InChIKeyLGXDHWXQVIFGGI-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate

tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate (PubChem CID 142451403) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
PubChem CID142451403
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
SMILESCC(C)(C)OC(=O)CCC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NO3/c1-16(2,3)22-14(20)9-8-11(10-19)12-6-4-5-7-13(12)21-15(17)18/h4-7,11,15H,8-10,19H2,1-3H3
InChIKeyLGXDHWXQVIFGGI-UHFFFAOYSA-N
XLogP3.45
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
CID 59914280
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
(1S)-1-[2-(difluoromethoxy)phenyl]ethane-1,2-diamine
CID 66517155
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
tert-butyl 4-[amino-[4-(difluoromethoxy)phenyl]methyl]hexanoate
CID 71041464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The IUPAC name of tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate (CID 142451403) is tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate is CC(C)(C)OC(=O)CCC(CN)c1ccccc1OC(F)F.
What is the InChIKey of tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The InChIKey is LGXDHWXQVIFGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-16(2,3)22-14(20)9-8-11(10-19)12-6-4-5-7-13(12)21-15(17)18/h4-7,11,15H,8-10,19H2,1-3H3.
What are the key properties of tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate has a molecular weight of 315.36 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate is sourced from PubChem (CID 142451403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).