[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate

C14H17Cl2N3O3 — CID 54043578

IUPAC[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cc(Cl)nc(Cl)c2)C1=O
InChIInChI=1S/C14H17Cl2N3O3/c1-14(2,3)18-13(21)22-9-4-5-19(12(9)20)8-6-10(15)17-11(16)7-8/h6-7,9H,4-5H2,1-3H3,(H,18,21)
InChIKeyLOAIEQVVXJUKOP-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.02
Rot. Bonds2

About [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate

[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 54043578) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID54043578
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2cc(Cl)nc(Cl)c2)C1=O
InChIInChI=1S/C14H17Cl2N3O3/c1-14(2,3)18-13(21)22-9-4-5-19(12(9)20)8-6-10(15)17-11(16)7-8/h6-7,9H,4-5H2,1-3H3,(H,18,21)
InChIKeyLOAIEQVVXJUKOP-UHFFFAOYSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate (CID 54043578) is [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(c2cc(Cl)nc(Cl)c2)C1=O.
What is the InChIKey of [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is LOAIEQVVXJUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c1-14(2,3)18-13(21)22-9-4-5-19(12(9)20)8-6-10(15)17-11(16)7-8/h6-7,9H,4-5H2,1-3H3,(H,18,21).
What are the key properties of [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate?
[1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 346.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-pyridinyl)-2-oxopyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 54043578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).