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

C12H20F2N2O2 — CID 124563713

IUPACmethyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H](CN2CCC(F)(F)C2)C1
InChIInChI=1S/C12H20F2N2O2/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/t9-,10-/m1/s1
InChIKeyKQPGVXNISZNANL-NXEZZACHSA-N
MW262.30 g/mol
LogP0.87
Rot. Bonds3

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

methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate (PubChem CID 124563713) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate
PubChem CID124563713
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Namemethyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H](CN2CCC(F)(F)C2)C1
InChIInChI=1S/C12H20F2N2O2/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/t9-,10-/m1/s1
InChIKeyKQPGVXNISZNANL-NXEZZACHSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978606
Dimethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978607
Methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride
CID 66978623
Methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate
CID 66978624
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 66978641
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978642
dimethyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978661
methyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978669
Methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978670
Methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 66978692
Dimethyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
CID 66978694
tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
CID 157827150

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate (CID 124563713) is methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate is COC(=O)[C@@H]1CCN[C@@H](CN2CCC(F)(F)C2)C1.
What is the InChIKey of methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate?
The InChIKey is KQPGVXNISZNANL-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20F2N2O2/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/t9-,10-/m1/s1.
What are the key properties of methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate?
methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 124563713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).