benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate

C19H21NO3S — CID 46884614

IUPACbenzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccsc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(21)20-10-5-9-19(20,12-17-8-11-24-14-17)18(22)23-13-16-6-3-2-4-7-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3
InChIKeyZGBCANXCDKJHJR-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.42
Rot. Bonds5

About benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 46884614) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID46884614
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namebenzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccsc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(21)20-10-5-9-19(20,12-17-8-11-24-14-17)18(22)23-13-16-6-3-2-4-7-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3
InChIKeyZGBCANXCDKJHJR-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate (CID 46884614) is benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccsc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is ZGBCANXCDKJHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15(21)20-10-5-9-19(20,12-17-8-11-24-14-17)18(22)23-13-16-6-3-2-4-7-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3.
What are the key properties of benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).