methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate

C17H20F2N2O4 — CID 175838151

IUPACmethyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C[C@@H]1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C17H20F2N2O4/c1-20(10-16(24)25-2)15(23)8-12-6-7-14(22)21(12)9-11-4-3-5-13(18)17(11)19/h3-5,12H,6-10H2,1-2H3/t12-/m0/s1
InChIKeyCSMNZSKQZSIIPW-LBPRGKRZSA-N
MW354.35 g/mol
LogP1.48
Rot. Bonds6

About methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate

methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate (PubChem CID 175838151) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
PubChem CID175838151
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Namemethyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C[C@@H]1CCC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C17H20F2N2O4/c1-20(10-16(24)25-2)15(23)8-12-6-7-14(22)21(12)9-11-4-3-5-13(18)17(11)19/h3-5,12H,6-10H2,1-2H3/t12-/m0/s1
InChIKeyCSMNZSKQZSIIPW-LBPRGKRZSA-N
XLogP1.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate (CID 175838151) is methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate is COC(=O)CN(C)C(=O)C[C@@H]1CCC(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate?
The InChIKey is CSMNZSKQZSIIPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-20(10-16(24)25-2)15(23)8-12-6-7-14(22)21(12)9-11-4-3-5-13(18)17(11)19/h3-5,12H,6-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate?
methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate has a molecular weight of 354.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 175838151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).