propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C12H21NO3 — CID 122467195

IUPACpropan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CC2COCC(C1)C2C
InChIInChI=1S/C12H21NO3/c1-8(2)16-12(14)13-4-10-6-15-7-11(5-13)9(10)3/h8-11H,4-7H2,1-3H3
InChIKeyXISRIJHSPHMJRR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds1

About propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 122467195) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID122467195
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namepropan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CC2COCC(C1)C2C
InChIInChI=1S/C12H21NO3/c1-8(2)16-12(14)13-4-10-6-15-7-11(5-13)9(10)3/h8-11H,4-7H2,1-3H3
InChIKeyXISRIJHSPHMJRR-UHFFFAOYSA-N
XLogP1.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79410861
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CID 106668534
propan-2-yl 3-(difluoromethyl)azetidine-1-carboxylate
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4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
propan-2-yl 4-amino-3-methylpiperidine-1-carboxylate
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CID 129497443
propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate
CID 130987232
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
propan-2-yl 3-(methylamino)pyrrolidine-1-carboxylate
CID 115300213
propan-2-yl 3-(methoxycarbonylamino)pyrrolidine-1-carboxylate
CID 116657633
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597
propan-2-yl 4-propan-2-ylazepane-1-carboxylate
CID 116656252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 122467195) is propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)OC(=O)N1CC2COCC(C1)C2C.
What is the InChIKey of propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is XISRIJHSPHMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)16-12(14)13-4-10-6-15-7-11(5-13)9(10)3/h8-11H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 122467195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).