1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C18H19FN2O3S — CID 119904716

IUPAC1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-14-5-3-12(4-6-14)17(15-2-1-9-25-15)20-16(22)11-21-8-7-13(10-21)18(23)24/h1-6,9,13,17H,7-8,10-11H2,(H,20,22)(H,23,24)
InChIKeyABDNRUXSFSZXHH-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904716) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904716
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-14-5-3-12(4-6-14)17(15-2-1-9-25-15)20-16(22)11-21-8-7-13(10-21)18(23)24/h1-6,9,13,17H,7-8,10-11H2,(H,20,22)(H,23,24)
InChIKeyABDNRUXSFSZXHH-UHFFFAOYSA-N
XLogP2.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119904716) is 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ABDNRUXSFSZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-14-5-3-12(4-6-14)17(15-2-1-9-25-15)20-16(22)11-21-8-7-13(10-21)18(23)24/h1-6,9,13,17H,7-8,10-11H2,(H,20,22)(H,23,24).
What are the key properties of 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).