methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate

C21H23NO4 — CID 143664593

IUPACmethyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)c2ccc(O)c(C)c2)c(C)c1
InChIInChI=1S/C21H23NO4/c1-13-11-16(21(25)26-3)6-8-17(13)18-5-4-10-22(18)20(24)15-7-9-19(23)14(2)12-15/h6-9,11-12,18,23H,4-5,10H2,1-3H3
InChIKeyMPAZPCCXNPWAJH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.77
Rot. Bonds3

About methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate

methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate (PubChem CID 143664593) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
PubChem CID143664593
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCCN2C(=O)c2ccc(O)c(C)c2)c(C)c1
InChIInChI=1S/C21H23NO4/c1-13-11-16(21(25)26-3)6-8-17(13)18-5-4-10-22(18)20(24)15-7-9-19(23)14(2)12-15/h6-9,11-12,18,23H,4-5,10H2,1-3H3
InChIKeyMPAZPCCXNPWAJH-UHFFFAOYSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate
CID 143322543
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate (CID 143664593) is methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate is COC(=O)c1ccc(C2CCCN2C(=O)c2ccc(O)c(C)c2)c(C)c1.
What is the InChIKey of methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The InChIKey is MPAZPCCXNPWAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-11-16(21(25)26-3)6-8-17(13)18-5-4-10-22(18)20(24)15-7-9-19(23)14(2)12-15/h6-9,11-12,18,23H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate is sourced from PubChem (CID 143664593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).