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

C13H21ClF2N2O3 — CID 120954664

IUPACethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C13H20F2N2O3.ClH/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;1H
InChIKeyMXMTXZHUKGAQDN-UHFFFAOYSA-N
MW326.77 g/mol
LogP1.21
Rot. Bonds3

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

ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 120954664) has the molecular formula C13H21ClF2N2O3 and a molecular weight of 326.77 g/mol. Its IUPAC name is ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
PubChem CID120954664
Molecular FormulaC13H21ClF2N2O3
Molecular Weight326.77 g/mol
Exact Mass326.12
IUPAC Nameethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C13H20F2N2O3.ClH/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;1H
InChIKeyMXMTXZHUKGAQDN-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 51.21
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
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
Methyl 1-[2-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 56013415
Ethyl 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 60606548
Ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
CID 60641219
Methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
CID 60642424
Ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
CID 78787343

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride (CID 120954664) is ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.Cl.
What is the InChIKey of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is MXMTXZHUKGAQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3.ClH/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;1H.
What are the key properties of ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride?
ethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 326.77 g/mol, XLogP of 1.21, 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;hydrochloride is sourced from PubChem (CID 120954664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).