methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H25NO2 — CID 22896929

IUPACmethyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIInChI=1S/C19H25NO2/c1-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20(15)2)18(16)19(21)22-3/h4-9,15-18H,10-12H2,1-3H3/b5-4+
InChIKeyDCMSQGZJUOFZNO-SNAWJCMRSA-N
MW299.41 g/mol
LogP3.46
Rot. Bonds3

About methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896929) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896929
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Namemethyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIInChI=1S/C19H25NO2/c1-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20(15)2)18(16)19(21)22-3/h4-9,15-18H,10-12H2,1-3H3/b5-4+
InChIKeyDCMSQGZJUOFZNO-SNAWJCMRSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896929) is methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is C/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1.
What is the InChIKey of methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DCMSQGZJUOFZNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-5-13-6-8-14(9-7-13)16-12-15-10-11-17(20(15)2)18(16)19(21)22-3/h4-9,15-18H,10-12H2,1-3H3/b5-4+.
What are the key properties of methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).