2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H32ClNO5 — CID 70792040

IUPAC2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CC3OC(C)O3)cc1Cl)C2
InChIInChI=1S/C23H32ClNO5/c1-5-23(3,4)30-22(26)25-16-7-8-17(25)13-18(12-16)29-20-9-6-15(10-19(20)24)11-21-27-14(2)28-21/h6,9-10,14,16-18,21H,5,7-8,11-13H2,1-4H3/t14?,16-,17+,18?,21?
InChIKeyROTZONOYPMZDOS-DPPWJGKNSA-N
MW437.96 g/mol
LogP5.30
Rot. Bonds6

About 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70792040) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70792040
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CC3OC(C)O3)cc1Cl)C2
InChIInChI=1S/C23H32ClNO5/c1-5-23(3,4)30-22(26)25-16-7-8-17(25)13-18(12-16)29-20-9-6-15(10-19(20)24)11-21-27-14(2)28-21/h6,9-10,14,16-18,21H,5,7-8,11-13H2,1-4H3/t14?,16-,17+,18?,21?
InChIKeyROTZONOYPMZDOS-DPPWJGKNSA-N
XLogP5.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.96
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70792040) is 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CC3OC(C)O3)cc1Cl)C2.
What is the InChIKey of 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ROTZONOYPMZDOS-DPPWJGKNSA-N. The full InChI is InChI=1S/C23H32ClNO5/c1-5-23(3,4)30-22(26)25-16-7-8-17(25)13-18(12-16)29-20-9-6-15(10-19(20)24)11-21-27-14(2)28-21/h6,9-10,14,16-18,21H,5,7-8,11-13H2,1-4H3/t14?,16-,17+,18?,21?.
What are the key properties of 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 437.96 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70792040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).