tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C15H19ClFN3O3 — CID 123490924

IUPACtert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)
InChIKeySGHSNVRPQHBVFA-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123490924) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID123490924
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)
InChIKeySGHSNVRPQHBVFA-UHFFFAOYSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
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 tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 123490924) is tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)Nc1cccc(Cl)n1.
What is the InChIKey of tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is SGHSNVRPQHBVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 343.79 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 tert-butyl 2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123490924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).