methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate

C13H13F2NO3 — CID 95289567

IUPACmethyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)C1CC1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)11(16-12(17)7-2-3-7)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyMJEYILTYKHVVMP-NSHDSACASA-N
MW269.25 g/mol
LogP1.71
Rot. Bonds4

About methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate

methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate (PubChem CID 95289567) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate
PubChem CID95289567
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)C1CC1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)11(16-12(17)7-2-3-7)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyMJEYILTYKHVVMP-NSHDSACASA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate
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methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
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N-[1-(2,5-difluorophenyl)propyl]piperidine-4-carboxamide
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methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
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methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
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methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
2-(cyclopropylamino)-2-(2,5-difluorophenyl)acetamide
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(3R)-N-[1-(2,5-difluorophenyl)ethyl]piperidine-3-carboxamide
CID 81123282
methyl (2R)-2-(cyclobutanecarbonylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 95140162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The IUPAC name of methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate (CID 95289567) is methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate is COC(=O)[C@@H](NC(=O)C1CC1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The InChIKey is MJEYILTYKHVVMP-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-13(18)11(16-12(17)7-2-3-7)9-6-8(14)4-5-10(9)15/h4-7,11H,2-3H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate has a molecular weight of 269.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate is sourced from PubChem (CID 95289567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).