[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C17H18FN3O3S — CID 75512058

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1c1nccs1)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c18-13-5-3-12(4-6-13)10-20-15(22)11-24-16(23)14-2-1-8-21(14)17-19-7-9-25-17/h3-7,9,14H,1-2,8,10-11H2,(H,20,22)
InChIKeyIHGVLZNLNAJUJS-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.11
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 75512058) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID75512058
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1c1nccs1)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c18-13-5-3-12(4-6-13)10-20-15(22)11-24-16(23)14-2-1-8-21(14)17-19-7-9-25-17/h3-7,9,14H,1-2,8,10-11H2,(H,20,22)
InChIKeyIHGVLZNLNAJUJS-UHFFFAOYSA-N
XLogP2.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
2-[4-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]phenyl]ethyl carbamate
CID 174952449
2-(2-fluorophenoxy)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619345
benzyl (2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1038969
(2R)-N-[(2-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124546926
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739988
3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 99874628
3-(4-chloro-3-fluorophenyl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619449
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 112822162
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90619443

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 75512058) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1c1nccs1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is IHGVLZNLNAJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c18-13-5-3-12(4-6-13)10-20-15(22)11-24-16(23)14-2-1-8-21(14)17-19-7-9-25-17/h3-7,9,14H,1-2,8,10-11H2,(H,20,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 75512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).