methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H22N2O2 — CID 46877843

IUPACmethyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C
InChIInChI=1S/C16H22N2O2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9,17H2,1-2H3/t12-,13-,14?,15+/m1/s1
InChIKeyNFYQZRCMOMKICY-VOFREWHGSA-N
MW274.36 g/mol
LogP2.01
Rot. Bonds2

About methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877843) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877843
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C
InChIInChI=1S/C16H22N2O2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9,17H2,1-2H3/t12-,13-,14?,15+/m1/s1
InChIKeyNFYQZRCMOMKICY-VOFREWHGSA-N
XLogP2.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877843) is methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C.
What is the InChIKey of methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NFYQZRCMOMKICY-VOFREWHGSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9,17H2,1-2H3/t12-,13-,14?,15+/m1/s1.
What are the key properties of methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).