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

C18H23NO2 — CID 10469188

IUPACmethyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C/c1ccc(C2CC3CCC(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-GJQNMSFVSA-N
MW285.39 g/mol
LogP3.12
Rot. Bonds3

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

methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10469188) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10469188
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C/c1ccc(C2CC3CCC(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-GJQNMSFVSA-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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Related Compounds

methyl (1R,2S,3S,5S)-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10565083
methyl 3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21339693
methyl 3-[4-(2-iodoethenyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 72988978
methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14930271
methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10613291
methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469187
(E)-but-2-enedioic acid;1-[(1R,2S,3S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 70302538
methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)
CID 21339675
methyl 3-(3,5-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896856
methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90980899
methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 160829382
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10894873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10469188) is methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is C/C=C/c1ccc(C2CC3CCC(N3)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FDUTVICQIUOONG-GJQNMSFVSA-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 (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-3-[4-[(E)-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 (2S)-3-[4-[(E)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10469188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).