1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one

C16H29NO2 — CID 58341310

IUPAC1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC2COCCC2N1C(C)(C)C
InChIInChI=1S/C16H29NO2/c1-15(2,3)14(18)13-9-11-10-19-8-7-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyQIOOTDWGYJUGAF-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.88
Rot. Bonds1

About 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one

1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341310) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID58341310
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC2COCCC2N1C(C)(C)C
InChIInChI=1S/C16H29NO2/c1-15(2,3)14(18)13-9-11-10-19-8-7-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyQIOOTDWGYJUGAF-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one (CID 58341310) is 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CC2COCCC2N1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is QIOOTDWGYJUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2,3)14(18)13-9-11-10-19-8-7-12(11)17(13)16(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one?
1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 267.41 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).