ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate

C10H16FNO5S — CID 165476773

IUPACethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C10H16FNO5S/c1-2-17-10(14)4-3-9(13)12-6-5-8(7-12)18(11,15)16/h8H,2-7H2,1H3
InChIKeyBVVQDPUQAYZDRI-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.23
Rot. Bonds5

About ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate

ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate (PubChem CID 165476773) has the molecular formula C10H16FNO5S and a molecular weight of 281.30 g/mol. Its IUPAC name is ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
PubChem CID165476773
Molecular FormulaC10H16FNO5S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Nameethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C10H16FNO5S/c1-2-17-10(14)4-3-9(13)12-6-5-8(7-12)18(11,15)16/h8H,2-7H2,1H3
InChIKeyBVVQDPUQAYZDRI-UHFFFAOYSA-N
XLogP0.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-fluorosulfonylpiperidine-1-carboxylate
CID 122236020
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697
methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
CID 165488865
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
CID 58136060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate (CID 165476773) is ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(S(=O)(=O)F)C1.
What is the InChIKey of ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate?
The InChIKey is BVVQDPUQAYZDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO5S/c1-2-17-10(14)4-3-9(13)12-6-5-8(7-12)18(11,15)16/h8H,2-7H2,1H3.
What are the key properties of ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate?
ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate has a molecular weight of 281.30 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 165476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).