methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C18H17F2NO4 — CID 66639100

IUPACmethyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17F2NO4/c1-24-17(22)16(10-13-9-14(19)7-8-15(13)20)21-18(23)25-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,23)
InChIKeyUAPKFJPQSWWFDR-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 66639100) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID66639100
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Namemethyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17F2NO4/c1-24-17(22)16(10-13-9-14(19)7-8-15(13)20)21-18(23)25-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,23)
InChIKeyUAPKFJPQSWWFDR-UHFFFAOYSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
CID 10887775
CID 10887775
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 66639100) is methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UAPKFJPQSWWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-24-17(22)16(10-13-9-14(19)7-8-15(13)20)21-18(23)25-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,23).
What are the key properties of methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 349.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 66639100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).