ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid

C15H18F3NO4 — CID 86605148

IUPACethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1Cc2ccccc2C[C@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17NO2.C2HF3O2/c1-2-16-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14;3-2(4,5)1(6)7/h3-6,11-12H,2,7-8,14H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyUHHGMFSYDUSIQF-MNMPKAIFSA-N
MW333.31 g/mol
LogP1.93
Rot. Bonds2

About ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 86605148) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID86605148
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Nameethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1Cc2ccccc2C[C@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17NO2.C2HF3O2/c1-2-16-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14;3-2(4,5)1(6)7/h3-6,11-12H,2,7-8,14H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyUHHGMFSYDUSIQF-MNMPKAIFSA-N
XLogP1.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid (CID 86605148) is ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1Cc2ccccc2C[C@H]1N.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UHHGMFSYDUSIQF-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H17NO2.C2HF3O2/c1-2-16-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14;3-2(4,5)1(6)7/h3-6,11-12H,2,7-8,14H2,1H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 333.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86605148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).