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

C19H21FN2O3S — CID 122120903

IUPAC(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)NC(c2ccc(F)cc2)c2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21FN2O3S/c1-12-9-22(10-15(12)19(24)25)11-17(23)21-18(16-3-2-8-26-16)13-4-6-14(20)7-5-13/h2-8,12,15,18H,9-11H2,1H3,(H,21,23)(H,24,25)/t12-,15-,18?/m1/s1
InChIKeyRPNBNJKREGDMPR-PYKVHREBSA-N
MW376.45 g/mol
LogP2.75
Rot. Bonds6

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

(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120903) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120903
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)NC(c2ccc(F)cc2)c2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21FN2O3S/c1-12-9-22(10-15(12)19(24)25)11-17(23)21-18(16-3-2-8-26-16)13-4-6-14(20)7-5-13/h2-8,12,15,18H,9-11H2,1H3,(H,21,23)(H,24,25)/t12-,15-,18?/m1/s1
InChIKeyRPNBNJKREGDMPR-PYKVHREBSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-methylcyclopropane-1-carboxamide
CID 17404206
methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46571477
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623450
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 11930023
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9342029
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 111123159
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036024

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120903) is (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC(=O)NC(c2ccc(F)cc2)c2cccs2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RPNBNJKREGDMPR-PYKVHREBSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-12-9-22(10-15(12)19(24)25)11-17(23)21-18(16-3-2-8-26-16)13-4-6-14(20)7-5-13/h2-8,12,15,18H,9-11H2,1H3,(H,21,23)(H,24,25)/t12-,15-,18?/m1/s1.
What are the key properties of (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).