bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate

C18H25NO3 — CID 68919056

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
SMILESCC(=O)C1CCCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C12H21NO3.C6H4/c1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-6-4-3-5(1)6/h10H,5-8H2,1-4H3;1-4H
InChIKeyIMHIJZWSPIIJBV-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.03
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate (PubChem CID 68919056) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
PubChem CID68919056
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
SMILESCC(=O)C1CCCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C12H21NO3.C6H4/c1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-6-4-3-5(1)6/h10H,5-8H2,1-4H3;1-4H
InChIKeyIMHIJZWSPIIJBV-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
CID 167653148
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
methylidene-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxidanium
CID 161097075

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate (CID 68919056) is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate is CC(=O)C1CCCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate?
The InChIKey is IMHIJZWSPIIJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C6H4/c1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-2-6-4-3-5(1)6/h10H,5-8H2,1-4H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate?
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate is sourced from PubChem (CID 68919056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).