methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23NO2 — CID 10565083

IUPACmethyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C\c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H23NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h3-8,14-17,19H,9-11H2,1-2H3/b4-3-/t14-,15+,16+,17-/m0/s1
InChIKeyFDUTVICQIUOONG-CMWLLXSVSA-N
MW285.39 g/mol
LogP3.12
Rot. Bonds3

About methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10565083) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10565083
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C\c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H23NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h3-8,14-17,19H,9-11H2,1-2H3/b4-3-/t14-,15+,16+,17-/m0/s1
InChIKeyFDUTVICQIUOONG-CMWLLXSVSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10565083) is methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is C/C=C\c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FDUTVICQIUOONG-CMWLLXSVSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h3-8,14-17,19H,9-11H2,1-2H3/b4-3-/t14-,15+,16+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10565083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).