methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate

C9H15F2NO2 — CID 165440625

IUPACmethyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCC1CC(F)(F)C1
InChIInChI=1S/C9H15F2NO2/c1-6(8(13)14-2)12-5-7-3-9(10,11)4-7/h6-7,12H,3-5H2,1-2H3
InChIKeyMSMYXNDVKJVMII-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.18
Rot. Bonds4

About methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate

methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate (PubChem CID 165440625) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate
PubChem CID165440625
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Namemethyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCC1CC(F)(F)C1
InChIInChI=1S/C9H15F2NO2/c1-6(8(13)14-2)12-5-7-3-9(10,11)4-7/h6-7,12H,3-5H2,1-2H3
InChIKeyMSMYXNDVKJVMII-UHFFFAOYSA-N
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoate
CID 93416526
methyl 2-[[(2S,3S)-1,1,1-trifluoro-3,4-dimethylpentan-2-yl]amino]propanoate
CID 122577418
Methyl 2-[(3,3-difluorocyclobutyl)amino]acetate
CID 164871755
Methyl 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoate
CID 43452296
Methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate
CID 60696538
Methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate
CID 60922927
Methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 60997521
Methyl 2-cyclopropyl-2-(2,2,2-trifluoroethylamino)acetate
CID 61310386
Methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 61318713
Methyl 3-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 61319367
Methyl 2-(2,2-difluoroethylamino)-4-methylpentanoate
CID 61666538
Methyl 1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate
CID 62389655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate (CID 165440625) is methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate is COC(=O)C(C)NCC1CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate?
The InChIKey is MSMYXNDVKJVMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-6(8(13)14-2)12-5-7-3-9(10,11)4-7/h6-7,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate?
methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate has a molecular weight of 207.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-difluorocyclobutyl)methylamino]propanoate is sourced from PubChem (CID 165440625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).