methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate

C14H17NO3 — CID 141315960

IUPACmethyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2C(=O)NCC2C)cc1
InChIInChI=1S/C14H17NO3/c1-9-8-15-13(16)12(9)7-10-3-5-11(6-4-10)14(17)18-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyNOHZRXACRGYCFU-ACGXKRRESA-N
MW247.29 g/mol
LogP1.40
Rot. Bonds3

About methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate

methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate (PubChem CID 141315960) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate
PubChem CID141315960
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2C(=O)NCC2C)cc1
InChIInChI=1S/C14H17NO3/c1-9-8-15-13(16)12(9)7-10-3-5-11(6-4-10)14(17)18-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t9?,12-/m0/s1
InChIKeyNOHZRXACRGYCFU-ACGXKRRESA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid
CID 141316015
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764
methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
CID 86321712
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
CID 107435812

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate (CID 141315960) is methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(C[C@@H]2C(=O)NCC2C)cc1.
What is the InChIKey of methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate?
The InChIKey is NOHZRXACRGYCFU-ACGXKRRESA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-8-15-13(16)12(9)7-10-3-5-11(6-4-10)14(17)18-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t9?,12-/m0/s1.
What are the key properties of methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate?
methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 141315960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).