methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate

C17H24N2O3 — CID 51337619

IUPACmethyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
SMILESCCC(C)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C17H24N2O3/c1-4-12(2)16(20)18-14-11-13(17(21)22-3)7-8-15(14)19-9-5-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,18,20)
InChIKeyYSIOCHCWYWISGN-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate

methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate (PubChem CID 51337619) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
PubChem CID51337619
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
SMILESCCC(C)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C17H24N2O3/c1-4-12(2)16(20)18-14-11-13(17(21)22-3)7-8-15(14)19-9-5-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,18,20)
InChIKeyYSIOCHCWYWISGN-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51118623
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 51115320
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate (CID 51337619) is methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate is CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1.
What is the InChIKey of methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YSIOCHCWYWISGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-12(2)16(20)18-14-11-13(17(21)22-3)7-8-15(14)19-9-5-6-10-19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,18,20).
What are the key properties of methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate?
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate has a molecular weight of 304.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 51337619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).