[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate

C20H28N2O4 — CID 131842498

IUPAC[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate
SMILESCC(C)CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccc(N)cc3)[C@@H](C1)N2C
InChIInChI=1S/C20H28N2O4/c1-12(2)8-19(23)25-16-9-15-10-18(17(11-16)22(15)3)26-20(24)13-4-6-14(21)7-5-13/h4-7,12,15-18H,8-11,21H2,1-3H3/t15-,16-,17+,18-/m0/s1
InChIKeyKOJZYBFBJHZKTE-FJIDUMEYSA-N
MW360.45 g/mol
LogP2.62
Rot. Bonds5

About [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate

[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate (PubChem CID 131842498) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate
PubChem CID131842498
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate
SMILESCC(C)CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccc(N)cc3)[C@@H](C1)N2C
InChIInChI=1S/C20H28N2O4/c1-12(2)8-19(23)25-16-9-15-10-18(17(11-16)22(15)3)26-20(24)13-4-6-14(21)7-5-13/h4-7,12,15-18H,8-11,21H2,1-3H3/t15-,16-,17+,18-/m0/s1
InChIKeyKOJZYBFBJHZKTE-FJIDUMEYSA-N
XLogP2.62
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
CID 162966625
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 91490352
[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 175291789
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 91750089
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
CID 162817082
[(1S,3R,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-6-carboxylate
CID 144524222

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate?
The IUPAC name of [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate (CID 131842498) is [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate.
What is the SMILES notation for [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate?
The canonical SMILES for [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate is CC(C)CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccc(N)cc3)[C@@H](C1)N2C.
What is the InChIKey of [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate?
The InChIKey is KOJZYBFBJHZKTE-FJIDUMEYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12(2)8-19(23)25-16-9-15-10-18(17(11-16)22(15)3)26-20(24)13-4-6-14(21)7-5-13/h4-7,12,15-18H,8-11,21H2,1-3H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate?
[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate has a molecular weight of 360.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate is sourced from PubChem (CID 131842498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).