methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate

C12H18F3NO3 — CID 79648751

IUPACmethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-18-10(17)11(16-8-2-3-8)5-4-9(6-11)19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeySIWMBKGJDKJQSH-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.78
Rot. Bonds5

About methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate

methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate (PubChem CID 79648751) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate
PubChem CID79648751
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namemethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c1-18-10(17)11(16-8-2-3-8)5-4-9(6-11)19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeySIWMBKGJDKJQSH-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate (CID 79648751) is methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate is COC(=O)C1(NC2CC2)CCC(OCC(F)(F)F)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate?
The InChIKey is SIWMBKGJDKJQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-18-10(17)11(16-8-2-3-8)5-4-9(6-11)19-7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 79648751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).