ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate

C18H26N2O5S — CID 31899538

IUPACethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC[C@@H](C(=O)OCC)C2)sc(C)c1C
InChIInChI=1S/C18H26N2O5S/c1-5-24-16(21)13-8-7-9-20(10-13)18(23)19-15-14(17(22)25-6-2)11(3)12(4)26-15/h13H,5-10H2,1-4H3,(H,19,23)/t13-/m1/s1
InChIKeyJQPRCSHWVPYNJS-CYBMUJFWSA-N
MW382.48 g/mol
LogP3.35
Rot. Bonds5

About ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate (PubChem CID 31899538) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
PubChem CID31899538
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC[C@@H](C(=O)OCC)C2)sc(C)c1C
InChIInChI=1S/C18H26N2O5S/c1-5-24-16(21)13-8-7-9-20(10-13)18(23)19-15-14(17(22)25-6-2)11(3)12(4)26-15/h13H,5-10H2,1-4H3,(H,19,23)/t13-/m1/s1
InChIKeyJQPRCSHWVPYNJS-CYBMUJFWSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
2-[(3-methoxypiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 102961703
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31900636
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
(3aS,6aR)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087607
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 31965882

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate (CID 31899538) is ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCC[C@@H](C(=O)OCC)C2)sc(C)c1C.
What is the InChIKey of ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is JQPRCSHWVPYNJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-24-16(21)13-8-7-9-20(10-13)18(23)19-15-14(17(22)25-6-2)11(3)12(4)26-15/h13H,5-10H2,1-4H3,(H,19,23)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 31899538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).