methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate

C13H22F2N2O3 — CID 126834476

IUPACmethyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H22F2N2O3/c1-20-13(19)2-5-16-12(18)8-10-3-6-17(7-4-10)9-11(14)15/h10-11H,2-9H2,1H3,(H,16,18)
InChIKeySNTYUWGWBCOAKE-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.03
Rot. Bonds7

About methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate

methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate (PubChem CID 126834476) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate
PubChem CID126834476
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Namemethyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H22F2N2O3/c1-20-13(19)2-5-16-12(18)8-10-3-6-17(7-4-10)9-11(14)15/h10-11H,2-9H2,1H3,(H,16,18)
InChIKeySNTYUWGWBCOAKE-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-propan-2-ylacetamide
CID 129257459
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide
CID 126823311
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
methyl 3-[[(3S)-3-aminopyrrolidine-1-carbonyl]amino]propanoate
CID 165430524
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79608279
1-(2,2-difluoroethyl)-4-propylpiperidine
CID 89323946
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
methyl 2-[(2-cyclohexylacetyl)amino]acetate
CID 43404765
2-cyclobutyl-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877418

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate (CID 126834476) is methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate is COC(=O)CCNC(=O)CC1CCN(CC(F)F)CC1.
What is the InChIKey of methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate?
The InChIKey is SNTYUWGWBCOAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-20-13(19)2-5-16-12(18)8-10-3-6-17(7-4-10)9-11(14)15/h10-11H,2-9H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate?
methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate has a molecular weight of 292.33 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 126834476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).