methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C13H21F3N2O3 — CID 60946378

IUPACmethyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCC(N)CC1
InChIInChI=1S/C13H21F3N2O3/c1-21-11(19)6-7-18(8-13(14,15)16)12(20)9-2-4-10(17)5-3-9/h9-10H,2-8,17H2,1H3
InChIKeyVJKZRIWEDYTRMO-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.46
Rot. Bonds5

About methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60946378) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60946378
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCC(N)CC1
InChIInChI=1S/C13H21F3N2O3/c1-21-11(19)6-7-18(8-13(14,15)16)12(20)9-2-4-10(17)5-3-9/h9-10H,2-8,17H2,1H3
InChIKeyVJKZRIWEDYTRMO-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 60946378) is methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C1CCC(N)CC1.
What is the InChIKey of methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is VJKZRIWEDYTRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-21-11(19)6-7-18(8-13(14,15)16)12(20)9-2-4-10(17)5-3-9/h9-10H,2-8,17H2,1H3.
What are the key properties of methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 310.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminocyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60946378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).