methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H14F3NO3 — CID 130390934

IUPACmethyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1C=CC=CC1
InChIInChI=1S/C12H14F3NO3/c1-19-10(17)7-9(8-5-3-2-4-6-8)16-11(18)12(13,14)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyNJCONRHBZOXTHM-DTWKUNHWSA-N
MW277.24 g/mol
LogP1.73
Rot. Bonds4

About methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 130390934) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID130390934
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1C=CC=CC1
InChIInChI=1S/C12H14F3NO3/c1-19-10(17)7-9(8-5-3-2-4-6-8)16-11(18)12(13,14)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyNJCONRHBZOXTHM-DTWKUNHWSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 130390934) is methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1C=CC=CC1.
What is the InChIKey of methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is NJCONRHBZOXTHM-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-19-10(17)7-9(8-5-3-2-4-6-8)16-11(18)12(13,14)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/t8-,9+/m0/s1.
What are the key properties of methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 277.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 130390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).