9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one

C18H33NO3 — CID 141420885

IUPAC9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
SMILESCC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2
InChIInChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20)
InChIKeyCGDSODSWCKEFFP-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.29
Rot. Bonds1

About 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one

9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one (PubChem CID 141420885) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one.

Molecular Properties

Compound Name9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
PubChem CID141420885
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
SMILESCC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2
InChIInChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20)
InChIKeyCGDSODSWCKEFFP-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one
CID 131123001
2,7-dioxabicyclo[7.2.1]dodecane
CID 45098511
3-propan-2-yl-1,4-oxazepane
CID 82354623
(11R)-11-amino-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,10-dione
CID 143903440
5-(1-hydroxyethyl)pyrrolidin-2-one
CID 15129755
3-methyl-1,4-oxazepan-5-one
CID 55298771
ethane;4-propan-2-yl-1,3-oxazolidin-2-one
CID 143133628
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(5R)-5-butan-2-ylpyrrolidin-2-one
CID 167119866
5-but-3-en-2-ylpyrrolidin-2-one
CID 174843717
3,3,22,22-tetraethyl-9,16,28,35-tetraoxa-3,22-digermapentacyclo[34.2.2.25,8.217,20.224,27]hexatetracontane-2,23-dione
CID 140539485
[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid
CID 67320337

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The IUPAC name of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one (CID 141420885) is 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one.
What is the SMILES notation for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The canonical SMILES for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one is CC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2.
What is the InChIKey of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The InChIKey is CGDSODSWCKEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one has a molecular weight of 311.47 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one is sourced from PubChem (CID 141420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).