methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate

C14H19NO4S — CID 115971332

IUPACmethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3
InChIKeyDTGHDARKMAGISY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 115971332) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID115971332
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3
InChIKeyDTGHDARKMAGISY-UHFFFAOYSA-N
XLogP1.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
CID 115971009
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl 4-hydroxy-1-(4-methoxybutanoyl)pyrrolidine-2-carboxylate
CID 112632356
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one
CID 131934782
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate (CID 115971332) is methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)CCCc1cccs1.
What is the InChIKey of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is DTGHDARKMAGISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(18)12-8-10(16)9-15(12)13(17)6-2-4-11-5-3-7-20-11/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).