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

C21H33NO2 — CID 160829382

IUPACmethane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC.C.C/C=C\c1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIInChI=1S/C19H25NO2.2CH4/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;2*1H4/b5-4-;;/t15-,16-,17?,18?;;/m1../s1
InChIKeySGPFCAFDHGNHJN-SHBWGAEOSA-N
MW331.50 g/mol
LogP4.73
Rot. Bonds3

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

methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 160829382) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID160829382
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namemethane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC.C.C/C=C\c1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIInChI=1S/C19H25NO2.2CH4/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;2*1H4/b5-4-;;/t15-,16-,17?,18?;;/m1../s1
InChIKeySGPFCAFDHGNHJN-SHBWGAEOSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 160829382) is methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is C.C.C/C=C\c1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1.
What is the InChIKey of methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SGPFCAFDHGNHJN-SHBWGAEOSA-N. The full InChI is InChI=1S/C19H25NO2.2CH4/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;2*1H4/b5-4-;;/t15-,16-,17?,18?;;/m1../s1.
What are the key properties of methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 160829382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).