methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

C21H25NO4S — CID 99787774

IUPACmethyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCCOc1ccc(CCC(=O)N2C[C@@H](C(=O)OC)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-3-26-17-7-4-15(5-8-17)6-9-20(23)22-12-18(16-10-11-27-14-16)19(13-22)21(24)25-2/h4-5,7-8,10-11,14,18-19H,3,6,9,12-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyANCLFDDJKXZQQC-RBUKOAKNSA-N
MW387.50 g/mol
LogP3.49
Rot. Bonds7

About methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 99787774) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID99787774
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCCOc1ccc(CCC(=O)N2C[C@@H](C(=O)OC)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-3-26-17-7-4-15(5-8-17)6-9-20(23)22-12-18(16-10-11-27-14-16)19(13-22)21(24)25-2/h4-5,7-8,10-11,14,18-19H,3,6,9,12-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyANCLFDDJKXZQQC-RBUKOAKNSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787828
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
methyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylate
CID 122152210
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787777
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide
CID 175660440
3-(4-ethoxyphenyl)-N'-methylpropanehydrazide
CID 116846343
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
1-[3-(4-ethoxyphenyl)propanoyl]piperidin-3-one
CID 112536102
3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 133139705

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 99787774) is methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is CCOc1ccc(CCC(=O)N2C[C@@H](C(=O)OC)[C@H](c3ccsc3)C2)cc1.
What is the InChIKey of methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is ANCLFDDJKXZQQC-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-26-17-7-4-15(5-8-17)6-9-20(23)22-12-18(16-10-11-27-14-16)19(13-22)21(24)25-2/h4-5,7-8,10-11,14,18-19H,3,6,9,12-13H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 99787774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).