[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

C13H17F2NO2 — CID 118878537

IUPAC[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(16)12(17)18-13(2,3)7-9-4-10(14)6-11(15)5-9/h4-6,8H,7,16H2,1-3H3
InChIKeyFOLOKOSGKJFWKM-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.18
Rot. Bonds4

About [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate

[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate (PubChem CID 118878537) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
PubChem CID118878537
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
SMILESCC(N)C(=O)OC(C)(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(16)12(17)18-13(2,3)7-9-4-10(14)6-11(15)5-9/h4-6,8H,7,16H2,1-3H3
InChIKeyFOLOKOSGKJFWKM-UHFFFAOYSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 171044379
(2S)-2-amino-N-[1,3-bis(3,5-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 163242490
1-(3,5-difluorophenyl)-2-methylpropan-2-amine
CID 22063501
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
CID 59738347
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 105411814
(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
3-(3,5-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 83808870
4-[(3,5-difluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 105402823
1-(3,5-difluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103029524
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The IUPAC name of [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate (CID 118878537) is [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate.
What is the SMILES notation for [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The canonical SMILES for [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate is CC(N)C(=O)OC(C)(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
The InChIKey is FOLOKOSGKJFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(16)12(17)18-13(2,3)7-9-4-10(14)6-11(15)5-9/h4-6,8H,7,16H2,1-3H3.
What are the key properties of [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate?
[1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate has a molecular weight of 257.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate is sourced from PubChem (CID 118878537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).