[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H16N2O4S — CID 51916858

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc[nH]1
InChIInChI=1S/C16H16N2O4S/c19-13(11-4-1-7-17-11)10-22-16(21)12-5-2-8-18(12)15(20)14-6-3-9-23-14/h1,3-4,6-7,9,12,17H,2,5,8,10H2/t12-/m0/s1
InChIKeyNUKNALVNQAMRIS-LBPRGKRZSA-N
MW332.38 g/mol
LogP2.11
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 51916858) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID51916858
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc[nH]1
InChIInChI=1S/C16H16N2O4S/c19-13(11-4-1-7-17-11)10-22-16(21)12-5-2-8-18(12)15(20)14-6-3-9-23-14/h1,3-4,6-7,9,12,17H,2,5,8,10H2/t12-/m0/s1
InChIKeyNUKNALVNQAMRIS-LBPRGKRZSA-N
XLogP2.11
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
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CID 2122721
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491805
2-(2-fluorophenoxy)ethyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760973
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532410
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 51916858) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NUKNALVNQAMRIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-13(11-4-1-7-17-11)10-22-16(21)12-5-2-8-18(12)15(20)14-6-3-9-23-14/h1,3-4,6-7,9,12,17H,2,5,8,10H2/t12-/m0/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 51916858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).