ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate

C14H17NO5S — CID 10710150

IUPACethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1Cc1ccsc1C(=O)OC
InChIInChI=1S/C14H17NO5S/c1-3-20-13(17)10-4-5-11(16)15(10)8-9-6-7-21-12(9)14(18)19-2/h6-7,10H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyAZRALPIOYWEIQC-JTQLQIEISA-N
MW311.36 g/mol
LogP1.59
Rot. Bonds5

About ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10710150) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10710150
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1Cc1ccsc1C(=O)OC
InChIInChI=1S/C14H17NO5S/c1-3-20-13(17)10-4-5-11(16)15(10)8-9-6-7-21-12(9)14(18)19-2/h6-7,10H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyAZRALPIOYWEIQC-JTQLQIEISA-N
XLogP1.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 1-(thiophen-2-ylcarbonyl)prolinate
CID 2997853
Ethyl 2-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 49778644
Ethyl 2-methyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 49792247
benzyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 697647
L-Proline, N-(thiophen-2-carbonyl)-, ethyl ester
CID 54941372
L-Proline, N-(thiophen-2-carbonyl)-, propyl ester
CID 86976880
L-Proline, N-(thiophen-2-carbonyl)-, butyl ester
CID 91704907
L-Proline, N-(thiophen-2-carbonyl)-, pentyl ester
CID 91704908
L-Proline, N-(thiophen-2-carbonyl)-, isobutyl ester
CID 91704909
(4-Fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 24018124
(3-Fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760972
(2-Fluorophenyl)methyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760978

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 10710150) is ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccsc1C(=O)OC.
What is the InChIKey of ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is AZRALPIOYWEIQC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-13(17)10-4-5-11(16)15(10)8-9-6-7-21-12(9)14(18)19-2/h6-7,10H,3-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2-methoxycarbonylthiophen-3-yl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10710150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).