methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate

C14H17NO3 — CID 138479596

IUPACmethyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC[C@@H]2C)c1
InChIInChI=1S/C14H17NO3/c1-10-5-4-8-15(10)13(16)11-6-3-7-12(9-11)14(17)18-2/h3,6-7,9-10H,4-5,8H2,1-2H3/t10-/m0/s1
InChIKeyGLOWDXNQCHIBBU-JTQLQIEISA-N
MW247.29 g/mol
LogP2.10
Rot. Bonds2

About methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate

methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate (PubChem CID 138479596) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
PubChem CID138479596
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC[C@@H]2C)c1
InChIInChI=1S/C14H17NO3/c1-10-5-4-8-15(10)13(16)11-6-3-7-12(9-11)14(17)18-2/h3,6-7,9-10H,4-5,8H2,1-2H3/t10-/m0/s1
InChIKeyGLOWDXNQCHIBBU-JTQLQIEISA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 83625399
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161
(2,6-dimethoxyphenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 142809150
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730909

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate (CID 138479596) is methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC[C@@H]2C)c1.
What is the InChIKey of methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is GLOWDXNQCHIBBU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-5-4-8-15(10)13(16)11-6-3-7-12(9-11)14(17)18-2/h3,6-7,9-10H,4-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate?
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 247.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 138479596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).