(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate

C13H23NO2 — CID 131637782

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9-,10?,11?,12?/m0/s1
InChIKeyOGQXAZJUVVPCRL-ZLMIFYAYSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate (PubChem CID 131637782) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
PubChem CID131637782
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1CC2CCC(C1)N2C
InChIInChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9-,10?,11?,12?/m0/s1
InChIKeyOGQXAZJUVVPCRL-ZLMIFYAYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
(1,1-dioxothian-4-yl) 2-methylbutanoate
CID 166570819
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
piperidin-4-yl 2-methylbutanoate
CID 18987401
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
CID 6604752
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
CID 162817082
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
CID 10473293
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(diethylamino)propanoate
CID 98116142

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate (CID 131637782) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC1CC2CCC(C1)N2C.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate?
The InChIKey is OGQXAZJUVVPCRL-ZLMIFYAYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9-,10?,11?,12?/m0/s1.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate is sourced from PubChem (CID 131637782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).