methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid

C20H26F3NO4 — CID 160513157

IUPACmethyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1
InChIKeyGDQWYFGNXMYNPB-ZDJZOQRLSA-N
MW401.43 g/mol
LogP4.09
Rot. Bonds1

About methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 160513157) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID160513157
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Namemethyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1
InChIKeyGDQWYFGNXMYNPB-ZDJZOQRLSA-N
XLogP4.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134866935

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid (CID 160513157) is methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GDQWYFGNXMYNPB-ZDJZOQRLSA-N. The full InChI is InChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1.
What are the key properties of methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).