propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H25NO4 — CID 557717

IUPACpropan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIInChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3
InChIKeyNGJWCZYRIKMKEP-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.65
Rot. Bonds4

About propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 557717) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID557717
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namepropan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIInChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3
InChIKeyNGJWCZYRIKMKEP-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 557717) is propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C.
What is the InChIKey of propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NGJWCZYRIKMKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)23-19(22)17-15-10-9-14(20(15)3)11-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3.
What are the key properties of propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 557717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).