methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate

C17H21N3O5 — CID 95273963

IUPACmethyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H21N3O5/c1-18-16(23)13-4-3-9-20(13)14(21)10-19-15(22)11-5-7-12(8-6-11)17(24)25-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,23)(H,19,22)/t13-/m0/s1
InChIKeyCVCKWVVNCPQWSK-ZDUSSCGKSA-N
MW347.37 g/mol
LogP-0.06
Rot. Bonds5

About methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate

methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate (PubChem CID 95273963) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
PubChem CID95273963
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H21N3O5/c1-18-16(23)13-4-3-9-20(13)14(21)10-19-15(22)11-5-7-12(8-6-11)17(24)25-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,23)(H,19,22)/t13-/m0/s1
InChIKeyCVCKWVVNCPQWSK-ZDUSSCGKSA-N
XLogP-0.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate with MolForge

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Related Compounds

1-[2-[(3,4-dipropoxybenzoyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544385
1-[2-[3-[(4-bromobenzoyl)amino]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56534137
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 138042183
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
1-[2-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544359
1-[2-(2-methoxyethylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 79282787
1-[2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119051827
(2R)-1-[2-[(4-chlorophenyl)carbamoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 95330581
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
1-[2-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56534236
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
1-[2-(cyclopentylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 60952576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate (CID 95273963) is methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate is CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate?
The InChIKey is CVCKWVVNCPQWSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-18-16(23)13-4-3-9-20(13)14(21)10-19-15(22)11-5-7-12(8-6-11)17(24)25-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,23)(H,19,22)/t13-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate?
methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate has a molecular weight of 347.37 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate is sourced from PubChem (CID 95273963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).