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

C22H31N3O6S — CID 43034090

IUPAC1-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
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H31N3O6S/c1-12(18(27)24-19-16(17(23)26)14-8-5-9-15(14)32-19)30-20(28)13-7-6-10-25(11-13)21(29)31-22(2,3)4/h12-13H,5-11H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyLWHYNQNKRXRNLI-UHFFFAOYSA-N
MW465.57 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 43034090) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID43034090
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name1-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
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H31N3O6S/c1-12(18(27)24-19-16(17(23)26)14-8-5-9-15(14)32-19)30-20(28)13-7-6-10-25(11-13)21(29)31-22(2,3)4/h12-13H,5-11H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyLWHYNQNKRXRNLI-UHFFFAOYSA-N
XLogP2.85
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948042
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
CID 55443327
ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431210
2-[[(2S)-2-(4-methylpiperidin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9444091
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8953757
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383483
2-[[(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41155014
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957172
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55424230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 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?
The InChIKey is LWHYNQNKRXRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-12(18(27)24-19-16(17(23)26)14-8-5-9-15(14)32-19)30-20(28)13-7-6-10-25(11-13)21(29)31-22(2,3)4/h12-13H,5-11H2,1-4H3,(H2,23,26)(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 465.57 g/mol, XLogP of 2.85, 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-[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 43034090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).