1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one

C14H19NO4 — CID 102119235

IUPAC1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
SMILESCCC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14
InChIInChI=1S/C14H19NO4/c1-4-8(16)15-11-6-5-7-10-9(6)13(2,17-11)19-14(10,3)18-12(7)15/h6-7,9-12H,4-5H2,1-3H3
InChIKeySAULTBZBAOVOFR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.28
Rot. Bonds1

About 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one

1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one (PubChem CID 102119235) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
PubChem CID102119235
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
SMILESCCC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14
InChIInChI=1S/C14H19NO4/c1-4-8(16)15-11-6-5-7-10-9(6)13(2,17-11)19-14(10,3)18-12(7)15/h6-7,9-12H,4-5H2,1-3H3
InChIKeySAULTBZBAOVOFR-UHFFFAOYSA-N
XLogP1.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
CID 102119234
(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
CID 102119240
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
1-[(3R,5S)-3,5-dimethylmorpholin-4-yl]propan-1-one
CID 118219644
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
1-(2-acetyl-5-methylpyrrolidin-1-yl)propan-1-one;ethane
CID 142269040
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 114781310
1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one
CID 123687175

Frequently Asked Questions

What is the IUPAC name of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one?
The IUPAC name of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one (CID 102119235) is 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one.
What is the SMILES notation for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one?
The canonical SMILES for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one is CCC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14.
What is the InChIKey of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one?
The InChIKey is SAULTBZBAOVOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-8(16)15-11-6-5-7-10-9(6)13(2,17-11)19-14(10,3)18-12(7)15/h6-7,9-12H,4-5H2,1-3H3.
What are the key properties of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one?
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one has a molecular weight of 265.31 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one is sourced from PubChem (CID 102119235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).