propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C12H22N2O2 — CID 116656597

IUPACpropan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)OC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O2/c1-9(2)16-12(15)14-7-6-10-4-5-11(8-14)13(10)3/h9-11H,4-8H2,1-3H3
InChIKeyJOVXLHDMBXHLGG-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.70
Rot. Bonds1

About propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 116656597) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID116656597
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namepropan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)OC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O2/c1-9(2)16-12(15)14-7-6-10-4-5-11(8-14)13(10)3/h9-11H,4-8H2,1-3H3
InChIKeyJOVXLHDMBXHLGG-UHFFFAOYSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
propan-2-yl 3-(methylamino)pyrrolidine-1-carboxylate
CID 115300213
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
propan-2-yl 3-acetamidopyrrolidine-1-carboxylate
CID 77434024
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
2-[1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116683450
propan-2-yl 4-amino-3-methylpiperidine-1-carboxylate
CID 79867797
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
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-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 116656597) is propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is CC(C)OC(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is JOVXLHDMBXHLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)16-12(15)14-7-6-10-4-5-11(8-14)13(10)3/h9-11H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.70, 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-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 116656597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).