methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate

C15H19NO4 — CID 115971329

IUPACmethyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1ccc(C)cc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-12(10(2)6-9)14(18)16-8-11(17)7-13(16)15(19)20-3/h4-6,11,13,17H,7-8H2,1-3H3
InChIKeySEVVJJWPMCTNQI-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.05
Rot. Bonds2

About methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971329) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971329
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1ccc(C)cc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-12(10(2)6-9)14(18)16-8-11(17)7-13(16)15(19)20-3/h4-6,11,13,17H,7-8H2,1-3H3
InChIKeySEVVJJWPMCTNQI-UHFFFAOYSA-N
XLogP1.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
methyl 4-hydroxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylate
CID 115971048
methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl 4-hydroxy-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 112632300
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 107955996
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845
methyl 4-hydroxy-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 112632472

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate (CID 115971329) is methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SEVVJJWPMCTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-4-5-12(10(2)6-9)14(18)16-8-11(17)7-13(16)15(19)20-3/h4-6,11,13,17H,7-8H2,1-3H3.
What are the key properties of methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).