methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate

C10H12F2N2O3 — CID 114610698

IUPACmethyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccn1CC(F)F
InChIInChI=1S/C10H12F2N2O3/c1-17-9(15)5-13-10(16)7-3-2-4-14(7)6-8(11)12/h2-4,8H,5-6H2,1H3,(H,13,16)
InChIKeyYHDFGXJEEIVOJC-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate

methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate (PubChem CID 114610698) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
PubChem CID114610698
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Namemethyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccn1CC(F)F
InChIInChI=1S/C10H12F2N2O3/c1-17-9(15)5-13-10(16)7-3-2-4-14(7)6-8(11)12/h2-4,8H,5-6H2,1H3,(H,13,16)
InChIKeyYHDFGXJEEIVOJC-UHFFFAOYSA-N
XLogP0.66
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
1-(2,2-difluoroethyl)-N-(3-ethyl-2-hydroxypentyl)pyrrole-2-carboxamide
CID 106287896
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949
1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-phenylethyl)pyrrole-2-carboxamide
CID 114609452
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
N-[(1-aminocyclobutyl)methyl]-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 103352552
1-(2,2-difluoroethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrole-2-carboxamide
CID 114609850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate (CID 114610698) is methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cccn1CC(F)F.
What is the InChIKey of methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate?
The InChIKey is YHDFGXJEEIVOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-17-9(15)5-13-10(16)7-3-2-4-14(7)6-8(11)12/h2-4,8H,5-6H2,1H3,(H,13,16).
What are the key properties of methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate?
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate has a molecular weight of 246.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate is sourced from PubChem (CID 114610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).