[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H27NO5 — CID 162886892

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3/t14-,15+,16?
InChIKeyBXXJRMFWRQTPAC-XYPWUTKMSA-N
MW361.44 g/mol
LogP2.89
Rot. Bonds6

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 162886892) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID162886892
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3/t14-,15+,16?
InChIKeyBXXJRMFWRQTPAC-XYPWUTKMSA-N
XLogP2.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 162886892) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is BXXJRMFWRQTPAC-XYPWUTKMSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3/t14-,15+,16?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162886892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).