1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid

C18H26N2O5S — CID 122087926

IUPAC1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O5S/c1-5-25-16(23)12-10-13(18(2,3)4)26-14(12)19-17(24)20-8-6-11(7-9-20)15(21)22/h10-11H,5-9H2,1-4H3,(H,19,24)(H,21,22)
InChIKeyNPTRJIHFHYTNRE-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.55
Rot. Bonds4

About 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid

1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122087926) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122087926
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O5S/c1-5-25-16(23)12-10-13(18(2,3)4)26-14(12)19-17(24)20-8-6-11(7-9-20)15(21)22/h10-11H,5-9H2,1-4H3,(H,19,24)(H,21,22)
InChIKeyNPTRJIHFHYTNRE-UHFFFAOYSA-N
XLogP3.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
ethyl 5-methyl-2-(piperidine-1-carbonylamino)thiophene-3-carboxylate
CID 79155647
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
(3S,4S)-1-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087824
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463
1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122091208
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
ethyl 5-phenyl-2-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 78884328

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid (CID 122087926) is 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid is CCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is NPTRJIHFHYTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-25-16(23)12-10-13(18(2,3)4)26-14(12)19-17(24)20-8-6-11(7-9-20)15(21)22/h10-11H,5-9H2,1-4H3,(H,19,24)(H,21,22).
What are the key properties of 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122087926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).