tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H34N2O3 — CID 102560556

IUPACtert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(CC1CCOCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-15-5-6-16(21)12-17(11-15)20(4)13-14-7-9-23-10-8-14/h14-17H,5-13H2,1-4H3
InChIKeyTVAURLOISWRBFL-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 102560556) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID102560556
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nametert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(CC1CCOCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-15-5-6-16(21)12-17(11-15)20(4)13-14-7-9-23-10-8-14/h14-17H,5-13H2,1-4H3
InChIKeyTVAURLOISWRBFL-UHFFFAOYSA-N
XLogP3.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl 3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75431524
tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964914
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 99782089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 102560556) is tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(CC1CCOCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TVAURLOISWRBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-19(2,3)24-18(22)21-15-5-6-16(21)12-17(11-15)20(4)13-14-7-9-23-10-8-14/h14-17H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 102560556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).