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

C18H19FN2O3S — CID 75384701

IUPAC(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-13-7-5-12(6-8-13)17(15-4-2-10-25-15)20-16(22)11-21-9-1-3-14(21)18(23)24/h2,4-8,10,14,17H,1,3,9,11H2,(H,20,22)(H,23,24)/t14-,17?/m0/s1
InChIKeyZQVYTMHRVSPQDV-MBIQTGHCSA-N
MW362.43 g/mol
LogP2.64
Rot. Bonds6

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

(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 75384701) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID75384701
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-13-7-5-12(6-8-13)17(15-4-2-10-25-15)20-16(22)11-21-9-1-3-14(21)18(23)24/h2,4-8,10,14,17H,1,3,9,11H2,(H,20,22)(H,23,24)/t14-,17?/m0/s1
InChIKeyZQVYTMHRVSPQDV-MBIQTGHCSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Carboxymethyl-5-oxo-3-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 44302782
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide
CID 162670649
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
CID 162672113
5-Oxo-5-[[5-(3-phenylpropyl)thiophen-2-yl]methylamino]pentanoic acid
CID 15667446
2-(4-fluorophenyl)-N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)acetamide
CID 16931555
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide
CID 162666984
N-cyclopentyl-2-(4-fluorophenyl)-2-[oxolan-2-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202757
N-cyclopentyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-N'-propan-2-yloxamide
CID 3220001
N-[(4-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16369622
N-[1-(4-fluorophenyl)ethyl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17442708
methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
CID 42308910

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 75384701) is (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(CN1CCC[C@H]1C(=O)O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZQVYTMHRVSPQDV-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-13-7-5-12(6-8-13)17(15-4-2-10-25-15)20-16(22)11-21-9-1-3-14(21)18(23)24/h2,4-8,10,14,17H,1,3,9,11H2,(H,20,22)(H,23,24)/t14-,17?/m0/s1.
What are the key properties of (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 75384701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).