tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate

C14H19ClN2O2 — CID 102539184

IUPACtert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)nc1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyLOICPKCCFXHAID-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate

tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 102539184) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID102539184
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)nc1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyLOICPKCCFXHAID-UHFFFAOYSA-N
XLogP3.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate (CID 102539184) is tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is LOICPKCCFXHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-3-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).