[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate

C17H20ClNO4 — CID 44570588

IUPAC[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
SMILESCC(=O)O[C@@H]1CC2C[C@H](OC(=O)c3ccc(Cl)cc3)CC1N2C
InChIInChI=1S/C17H20ClNO4/c1-10(20)22-16-8-13-7-14(9-15(16)19(13)2)23-17(21)11-3-5-12(18)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m0/s1
InChIKeyCWRGICDKIVZZFB-BHDPWAOGSA-N
MW337.80 g/mol
LogP2.66
Rot. Bonds3

About [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate

[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate (PubChem CID 44570588) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
PubChem CID44570588
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
SMILESCC(=O)O[C@@H]1CC2C[C@H](OC(=O)c3ccc(Cl)cc3)CC1N2C
InChIInChI=1S/C17H20ClNO4/c1-10(20)22-16-8-13-7-14(9-15(16)19(13)2)23-17(21)11-3-5-12(18)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m0/s1
InChIKeyCWRGICDKIVZZFB-BHDPWAOGSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate (CID 44570588) is [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate is CC(=O)O[C@@H]1CC2C[C@H](OC(=O)c3ccc(Cl)cc3)CC1N2C.
What is the InChIKey of [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The InChIKey is CWRGICDKIVZZFB-BHDPWAOGSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-10(20)22-16-8-13-7-14(9-15(16)19(13)2)23-17(21)11-3-5-12(18)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m0/s1.
What are the key properties of [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
[(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate has a molecular weight of 337.80 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 44570588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).