dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate

C14H22F2N2O4 — CID 124563777

IUPACdimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC)[C@H](CN2CCC(F)(F)C2)C1
InChIInChI=1S/C14H22F2N2O4/c1-21-12(19)10-3-5-18(13(20)22-2)11(7-10)8-17-6-4-14(15,16)9-17/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPSKAYKCNJDRYLF-MNOVXSKESA-N
MW320.34 g/mol
LogP1.35
Rot. Bonds3

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

dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 124563777) has the molecular formula C14H22F2N2O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
PubChem CID124563777
Molecular FormulaC14H22F2N2O4
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Namedimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC)[C@H](CN2CCC(F)(F)C2)C1
InChIInChI=1S/C14H22F2N2O4/c1-21-12(19)10-3-5-18(13(20)22-2)11(7-10)8-17-6-4-14(15,16)9-17/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPSKAYKCNJDRYLF-MNOVXSKESA-N
XLogP1.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate (CID 124563777) is dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate is COC(=O)[C@@H]1CCN(C(=O)OC)[C@H](CN2CCC(F)(F)C2)C1.
What is the InChIKey of dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is PSKAYKCNJDRYLF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22F2N2O4/c1-21-12(19)10-3-5-18(13(20)22-2)11(7-10)8-17-6-4-14(15,16)9-17/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate?
dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 124563777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).