tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate

C19H23NO3S — CID 66967843

IUPACtert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H23NO3S/c1-19(2,3)23-18(22)20-11-7-6-9-14(20)17(21)16-12-13-8-4-5-10-15(13)24-16/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3/t14-/m0/s1
InChIKeyDTQFHRCWELRJEX-AWEZNQCLSA-N
MW345.46 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate (PubChem CID 66967843) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
PubChem CID66967843
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nametert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H23NO3S/c1-19(2,3)23-18(22)20-11-7-6-9-14(20)17(21)16-12-13-8-4-5-10-15(13)24-16/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3/t14-/m0/s1
InChIKeyDTQFHRCWELRJEX-AWEZNQCLSA-N
XLogP4.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
CID 59477185
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate (CID 66967843) is tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is DTQFHRCWELRJEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-19(2,3)23-18(22)20-11-7-6-9-14(20)17(21)16-12-13-8-4-5-10-15(13)24-16/h4-5,8,10,12,14H,6-7,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 66967843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).