ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate

C19H25FN2O5S — CID 134373578

IUPACethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H25FN2O5S/c1-2-27-18(23)14-7-10-21(11-8-14)19(24)22-12-9-17(13-22)28(25,26)16-5-3-15(20)4-6-16/h3-6,14,17H,2,7-13H2,1H3
InChIKeyAWZIGLDUVPJFEM-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate (PubChem CID 134373578) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate
PubChem CID134373578
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Nameethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H25FN2O5S/c1-2-27-18(23)14-7-10-21(11-8-14)19(24)22-12-9-17(13-22)28(25,26)16-5-3-15(20)4-6-16/h3-6,14,17H,2,7-13H2,1H3
InChIKeyAWZIGLDUVPJFEM-UHFFFAOYSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate (CID 134373578) is ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is AWZIGLDUVPJFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-2-27-18(23)14-7-10-21(11-8-14)19(24)22-12-9-17(13-22)28(25,26)16-5-3-15(20)4-6-16/h3-6,14,17H,2,7-13H2,1H3.
What are the key properties of ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 134373578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).