ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

C16H21NO5 — CID 59322203

IUPACethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H21NO5/c1-3-22-15(20)16(11-18)8-9-17(10-16)14(19)12-4-6-13(21-2)7-5-12/h4-7,18H,3,8-11H2,1-2H3
InChIKeyGQKPGAFLLQPCFE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.08
Rot. Bonds5

About ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (PubChem CID 59322203) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
PubChem CID59322203
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C16H21NO5/c1-3-22-15(20)16(11-18)8-9-17(10-16)14(19)12-4-6-13(21-2)7-5-12/h4-7,18H,3,8-11H2,1-2H3
InChIKeyGQKPGAFLLQPCFE-UHFFFAOYSA-N
XLogP1.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193
ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322219
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
CID 91294315
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
CID 91202371
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
1-(2-amino-4-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 115413224

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (CID 59322203) is ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CO)CCN(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is GQKPGAFLLQPCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-22-15(20)16(11-18)8-9-17(10-16)14(19)12-4-6-13(21-2)7-5-12/h4-7,18H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59322203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).