1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate

C21H29N3O6S — CID 55443277

IUPAC1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1
InChIInChI=1S/C21H29N3O6S/c1-21(2,3)30-20(28)24-9-5-6-12(10-24)19(27)29-11-15(25)23-18-16(17(22)26)13-7-4-8-14(13)31-18/h12H,4-11H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyNPYJIUCDQYEWCY-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.46
Rot. Bonds5

About 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate (PubChem CID 55443277) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate
PubChem CID55443277
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1
InChIInChI=1S/C21H29N3O6S/c1-21(2,3)30-20(28)24-9-5-6-12(10-24)19(27)29-11-15(25)23-18-16(17(22)26)13-7-4-8-14(13)31-18/h12H,4-11H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyNPYJIUCDQYEWCY-UHFFFAOYSA-N
XLogP2.46
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 43034090
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950749
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4037022
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55461843
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020945
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4015598
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 18288635
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate (CID 55443277) is 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The InChIKey is NPYJIUCDQYEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-21(2,3)30-20(28)24-9-5-6-12(10-24)19(27)29-11-15(25)23-18-16(17(22)26)13-7-4-8-14(13)31-18/h12H,4-11H2,1-3H3,(H2,22,26)(H,23,25).
What are the key properties of 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate has a molecular weight of 451.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55443277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).