methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride

C12H22Cl2F2N2O2 — CID 66978623

IUPACmethyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1CCNC(CN2CCC(F)(F)C2)C1.Cl.Cl
InChIInChI=1S/C12H20F2N2O2.2ClH/c1-18-11(17)9-2-4-15-10(6-9)7-16-5-3-12(13,14)8-16;;/h9-10,15H,2-8H2,1H3;2*1H
InChIKeyWUPFYRMAHFREDE-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride

methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride (PubChem CID 66978623) has the molecular formula C12H22Cl2F2N2O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride
PubChem CID66978623
Molecular FormulaC12H22Cl2F2N2O2
Molecular Weight335.22 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1CCNC(CN2CCC(F)(F)C2)C1.Cl.Cl
InChIInChI=1S/C12H20F2N2O2.2ClH/c1-18-11(17)9-2-4-15-10(6-9)7-16-5-3-12(13,14)8-16;;/h9-10,15H,2-8H2,1H3;2*1H
InChIKeyWUPFYRMAHFREDE-UHFFFAOYSA-N
XLogP1.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride (CID 66978623) is methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride is COC(=O)C1CCNC(CN2CCC(F)(F)C2)C1.Cl.Cl.
What is the InChIKey of methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride?
The InChIKey is WUPFYRMAHFREDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2.2ClH/c1-18-11(17)9-2-4-15-10(6-9)7-16-5-3-12(13,14)8-16;;/h9-10,15H,2-8H2,1H3;2*1H.
What are the key properties of methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride?
methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride has a molecular weight of 335.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 66978623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).