methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate

C16H22N2O3S — CID 84584110

IUPACmethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)14-3-2-7-17(14)10-15(19)18(13-4-5-13)9-12-6-8-22-11-12/h6,8,11,13-14H,2-5,7,9-10H2,1H3
InChIKeyVSXXDLNRQQLIDT-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.88
Rot. Bonds6

About methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate

methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 84584110) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID84584110
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)14-3-2-7-17(14)10-15(19)18(13-4-5-13)9-12-6-8-22-11-12/h6,8,11,13-14H,2-5,7,9-10H2,1H3
InChIKeyVSXXDLNRQQLIDT-UHFFFAOYSA-N
XLogP1.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 97317058
(2S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 95289187
N-cyclopropyl-2-(2-oxo-1,3-diazinan-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 71936534
N-cyclopropyl-2-(2,5-dioxopyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 47500513
methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 115971613
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324066
methyl 1-[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56790668
methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 47504798
2-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetamide
CID 60598427
2-chloro-N-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]propanamide
CID 61439057
2-(2-formylpiperidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55099979

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 84584110) is methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CC(=O)N(Cc1ccsc1)C1CC1.
What is the InChIKey of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is VSXXDLNRQQLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-16(20)14-3-2-7-17(14)10-15(19)18(13-4-5-13)9-12-6-8-22-11-12/h6,8,11,13-14H,2-5,7,9-10H2,1H3.
What are the key properties of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 84584110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).