(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone

C14H18BrClN2O — CID 113415056

IUPAC(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C14H18BrClN2O/c1-14(2,3)9-4-5-18(8-9)13(19)11-6-10(15)7-17-12(11)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUXGZAVXVVXZVPI-UHFFFAOYSA-N
MW345.67 g/mol
LogP4.01
Rot. Bonds1

About (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone

(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone (PubChem CID 113415056) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
PubChem CID113415056
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C14H18BrClN2O/c1-14(2,3)9-4-5-18(8-9)13(19)11-6-10(15)7-17-12(11)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUXGZAVXVVXZVPI-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone (CID 113415056) is (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone is CC(C)(C)C1CCN(C(=O)c2cc(Br)cnc2Cl)C1.
What is the InChIKey of (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone?
The InChIKey is UXGZAVXVVXZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-14(2,3)9-4-5-18(8-9)13(19)11-6-10(15)7-17-12(11)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone?
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone has a molecular weight of 345.67 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113415056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).