ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate

C13H20F2N2O3 — CID 120954665

IUPACethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C13H20F2N2O3/c1-2-20-12(19)9-3-5-17(6-4-9)11(18)10-7-13(14,15)8-16-10/h9-10,16H,2-8H2,1H3
InChIKeyNKXSUTYDPMNWAO-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.79
Rot. Bonds3

About ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate (PubChem CID 120954665) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
PubChem CID120954665
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nameethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C13H20F2N2O3/c1-2-20-12(19)9-3-5-17(6-4-9)11(18)10-7-13(14,15)8-16-10/h9-10,16H,2-8H2,1H3
InChIKeyNKXSUTYDPMNWAO-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl (2S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate
CID 101648187
butyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 101648198
ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate
CID 58778931
[(2S)-4,4-difluoropyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 68260845
(4,4-Difluoropyrrolidin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 77444049
ethyl 2,2-dimethyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylate
CID 122513421
Methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]-pyrrolidine-3-carboxylate
CID 131749569
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
CID 146429203
tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
CID 157827150
butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate
CID 175530331
1-(5-oxopyrrolidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49722643
2,2,2-Trifluoroethyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 53574235

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate (CID 120954665) is ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.
What is the InChIKey of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is NKXSUTYDPMNWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-2-20-12(19)9-3-5-17(6-4-9)11(18)10-7-13(14,15)8-16-10/h9-10,16H,2-8H2,1H3.
What are the key properties of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 120954665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).