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

C12H18F2N2O3 — CID 120954661

IUPACmethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C12H18F2N2O3/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9/h8-9,15H,2-7H2,1H3
InChIKeyXHSZAZHBLJXDTQ-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.40
Rot. Bonds2

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

methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate (PubChem CID 120954661) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
PubChem CID120954661
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C12H18F2N2O3/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9/h8-9,15H,2-7H2,1H3
InChIKeyXHSZAZHBLJXDTQ-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate (CID 120954661) is methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CC(F)(F)CN2)CC1.
What is the InChIKey of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is XHSZAZHBLJXDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-19-11(18)8-2-4-16(5-3-8)10(17)9-6-12(13,14)7-15-9/h8-9,15H,2-7H2,1H3.
What are the key properties of methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate?
methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 276.28 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 120954661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).