tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate

C22H27FN4O4 — CID 86626235

IUPACtert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)F)cc2C#N)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)14-6-9-26(10-7-14)20-15(12-24)11-16(19(23)29)17(25-20)13-27-8-4-5-18(27)28/h11,14H,4-10,13H2,1-3H3
InChIKeyDZXQRGQMBQHTQS-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate

tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 86626235) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID86626235
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)F)cc2C#N)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)14-6-9-26(10-7-14)20-15(12-24)11-16(19(23)29)17(25-20)13-27-8-4-5-18(27)28/h11,14H,4-10,13H2,1-3H3
InChIKeyDZXQRGQMBQHTQS-UHFFFAOYSA-N
XLogP2.74
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate (CID 86626235) is tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)F)cc2C#N)CC1.
What is the InChIKey of tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is DZXQRGQMBQHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)14-6-9-26(10-7-14)20-15(12-24)11-16(19(23)29)17(25-20)13-27-8-4-5-18(27)28/h11,14H,4-10,13H2,1-3H3.
What are the key properties of tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-carbonofluoridoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 86626235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).