ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate

C14H19NO3S — CID 95358126

IUPACethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H19NO3S/c1-2-18-14(17)8-7-13(16)15-9-3-5-11(15)12-6-4-10-19-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m0/s1
InChIKeyPFWBFQRSZSVVDZ-NSHDSACASA-N
MW281.38 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate

ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate (PubChem CID 95358126) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
PubChem CID95358126
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H19NO3S/c1-2-18-14(17)8-7-13(16)15-9-3-5-11(15)12-6-4-10-19-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m0/s1
InChIKeyPFWBFQRSZSVVDZ-NSHDSACASA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
2-(1-aminocyclobutyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 79853993
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 95585723
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
2-(aminomethyl)-2-ethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 115432019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate (CID 95358126) is ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC[C@H]1c1cccs1.
What is the InChIKey of ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate?
The InChIKey is PFWBFQRSZSVVDZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-18-14(17)8-7-13(16)15-9-3-5-11(15)12-6-4-10-19-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate?
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate has a molecular weight of 281.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate is sourced from PubChem (CID 95358126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).