methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid

C13H14F3NO4 — CID 69155105

IUPACmethyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1c2ccccc2C[C@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO2.C2HF3O2/c1-14-11(13)10-8-5-3-2-4-7(8)6-9(10)12;3-2(4,5)1(6)7/h2-5,9-10H,6,12H2,1H3;(H,6,7)/t9-,10-;/m1./s1
InChIKeyYDSUDFYAGQQYKZ-DHTOPLTISA-N
MW305.25 g/mol
LogP1.46
Rot. Bonds1

About methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid

methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69155105) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69155105
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1c2ccccc2C[C@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO2.C2HF3O2/c1-14-11(13)10-8-5-3-2-4-7(8)6-9(10)12;3-2(4,5)1(6)7/h2-5,9-10H,6,12H2,1H3;(H,6,7)/t9-,10-;/m1./s1
InChIKeyYDSUDFYAGQQYKZ-DHTOPLTISA-N
XLogP1.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid (CID 69155105) is methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1c2ccccc2C[C@H]1N.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YDSUDFYAGQQYKZ-DHTOPLTISA-N. The full InChI is InChI=1S/C11H13NO2.C2HF3O2/c1-14-11(13)10-8-5-3-2-4-7(8)6-9(10)12;3-2(4,5)1(6)7/h2-5,9-10H,6,12H2,1H3;(H,6,7)/t9-,10-;/m1./s1.
What are the key properties of methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 305.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-amino-2,3-dihydro-1H-indene-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69155105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).