methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate

C17H23NO2 — CID 146256432

IUPACmethyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12
InChIInChI=1S/C17H23NO2/c1-17-9-3-4-13(16(19)20-2)14(17)8-6-11-5-7-12(18)10-15(11)17/h5,7,10,13-14H,3-4,6,8-9,18H2,1-2H3
InChIKeyFJOQIBZSAXWXQN-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.06
Rot. Bonds1

About methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate

methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (PubChem CID 146256432) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
PubChem CID146256432
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12
InChIInChI=1S/C17H23NO2/c1-17-9-3-4-13(16(19)20-2)14(17)8-6-11-5-7-12(18)10-15(11)17/h5,7,10,13-14H,3-4,6,8-9,18H2,1-2H3
InChIKeyFJOQIBZSAXWXQN-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (CID 146256432) is methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is COC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12.
What is the InChIKey of methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is FJOQIBZSAXWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17-9-3-4-13(16(19)20-2)14(17)8-6-11-5-7-12(18)10-15(11)17/h5,7,10,13-14H,3-4,6,8-9,18H2,1-2H3.
What are the key properties of methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 146256432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).