methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate

C14H20N2O4S — CID 115971613

IUPACmethyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C14H20N2O4S/c1-15(6-10-3-4-21-9-10)13(18)8-16-7-11(17)5-12(16)14(19)20-2/h3-4,9,11-12,17H,5-8H2,1-2H3
InChIKeyYSAUMGUDHJZAEV-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.31
Rot. Bonds5

About methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 115971613) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID115971613
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C14H20N2O4S/c1-15(6-10-3-4-21-9-10)13(18)8-16-7-11(17)5-12(16)14(19)20-2/h3-4,9,11-12,17H,5-8H2,1-2H3
InChIKeyYSAUMGUDHJZAEV-UHFFFAOYSA-N
XLogP0.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 112737307
N-methyl-2-[4-(methylaminomethyl)piperidin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 63248532
methyl (2S,4S)-4-hydroxy-1-(1-thiophen-3-ylpropan-2-yl)pyrrolidine-2-carboxylate
CID 75502584
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 115963766
methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 84584110
2-(4-formylpiperidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62654113
2-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 106744854
2-(2-formylpiperidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55099979
(2S,4S)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124807886
(2S,4R)-1-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124807885
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441613

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 115971613) is methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CC(=O)N(C)Cc1ccsc1.
What is the InChIKey of methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is YSAUMGUDHJZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15(6-10-3-4-21-9-10)13(18)8-16-7-11(17)5-12(16)14(19)20-2/h3-4,9,11-12,17H,5-8H2,1-2H3.
What are the key properties of methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).