methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate

C13H17F2NO2 — CID 54919578

IUPACmethyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(NC(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(2)16-13(3,12(17)18-4)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyYOJKFESCKOFDMP-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate

methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate (PubChem CID 54919578) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
PubChem CID54919578
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(NC(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(2)16-13(3,12(17)18-4)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyYOJKFESCKOFDMP-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoate
CID 60786327
2-(3-fluoro-4-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60788030
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
ethyl 2-(3,4-dimethylphenyl)-2-(propan-2-ylamino)propanoate
CID 60788348
2-(butan-2-ylamino)-2-(3,4-difluorophenyl)propanamide
CID 54908455
ethyl 2-(4-tert-butylphenyl)-2-(propan-2-ylamino)propanoate
CID 60786846
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
1-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 22993491
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
2-(3,4-difluorophenyl)-3-methylbutan-2-ol
CID 62802016
methyl 2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)propanoate
CID 60998641
2-(6-methoxynaphthalen-2-yl)-2-(propan-2-ylamino)propanamide
CID 60788360

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate (CID 54919578) is methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(NC(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is YOJKFESCKOFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(2)16-13(3,12(17)18-4)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate?
methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 54919578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).