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

C21H27ClFN3O4 — CID 86626234

IUPACtert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)F)cc2Cl)CC1
InChIInChI=1S/C21H27ClFN3O4/c1-21(2,3)30-20(29)13-6-9-25(10-7-13)19-15(22)11-14(18(23)28)16(24-19)12-26-8-4-5-17(26)27/h11,13H,4-10,12H2,1-3H3
InChIKeyDEMTUXKRGNQRCO-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.53
Rot. Bonds5

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

tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 86626234) has the molecular formula C21H27ClFN3O4 and a molecular weight of 439.92 g/mol. Its IUPAC name is tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID86626234
Molecular FormulaC21H27ClFN3O4
Molecular Weight439.92 g/mol
Exact Mass439.17
IUPAC Nametert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)F)cc2Cl)CC1
InChIInChI=1S/C21H27ClFN3O4/c1-21(2,3)30-20(29)13-6-9-25(10-7-13)19-15(22)11-14(18(23)28)16(24-19)12-26-8-4-5-17(26)27/h11,13H,4-10,12H2,1-3H3
InChIKeyDEMTUXKRGNQRCO-UHFFFAOYSA-N
XLogP3.53
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate (CID 86626234) is tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[5-carbonofluoridoyl-3-chloro-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)cc2Cl)CC1.
What is the InChIKey of tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is DEMTUXKRGNQRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O4/c1-21(2,3)30-20(29)13-6-9-25(10-7-13)19-15(22)11-14(18(23)28)16(24-19)12-26-8-4-5-17(26)27/h11,13H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate?
tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-carbonofluoridoyl-3-chloro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 86626234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).