methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate

C10H18F2N2O2 — CID 175000792

IUPACmethyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CCCC(F)(F)C1
InChIInChI=1S/C10H18F2N2O2/c1-16-9(15)8(13)3-6-14-5-2-4-10(11,12)7-14/h8H,2-7,13H2,1H3
InChIKeyDMSHRYJJRRGJMH-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.61
Rot. Bonds4

About methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate

methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate (PubChem CID 175000792) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate
PubChem CID175000792
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namemethyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CCCC(F)(F)C1
InChIInChI=1S/C10H18F2N2O2/c1-16-9(15)8(13)3-6-14-5-2-4-10(11,12)7-14/h8H,2-7,13H2,1H3
InChIKeyDMSHRYJJRRGJMH-UHFFFAOYSA-N
XLogP0.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate?
The IUPAC name of methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate (CID 175000792) is methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate?
The canonical SMILES for methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate is COC(=O)C(N)CCN1CCCC(F)(F)C1.
What is the InChIKey of methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate?
The InChIKey is DMSHRYJJRRGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-16-9(15)8(13)3-6-14-5-2-4-10(11,12)7-14/h8H,2-7,13H2,1H3.
What are the key properties of methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate?
methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate has a molecular weight of 236.26 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate is sourced from PubChem (CID 175000792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).