methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

C12H19F3N2O3 — CID 60946379

IUPACmethyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CNCC1CC1
InChIInChI=1S/C12H19F3N2O3/c1-20-11(19)4-5-17(8-12(13,14)15)10(18)7-16-6-9-2-3-9/h9,16H,2-8H2,1H3
InChIKeyCCKIBLIMHOBPAC-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds8

About methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60946379) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60946379
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CNCC1CC1
InChIInChI=1S/C12H19F3N2O3/c1-20-11(19)4-5-17(8-12(13,14)15)10(18)7-16-6-9-2-3-9/h9,16H,2-8H2,1H3
InChIKeyCCKIBLIMHOBPAC-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 60946379) is methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CNCC1CC1.
What is the InChIKey of methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is CCKIBLIMHOBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-20-11(19)4-5-17(8-12(13,14)15)10(18)7-16-6-9-2-3-9/h9,16H,2-8H2,1H3.
What are the key properties of methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 296.29 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclopropylmethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60946379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).