(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone

C14H18Cl2N2O — CID 113415062

IUPAC(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(Cl)nc(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O/c1-14(2,3)10-4-5-18(8-10)13(19)9-6-11(15)17-12(16)7-9/h6-7,10H,4-5,8H2,1-3H3
InChIKeySTNUFBCNZXMURH-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.90
Rot. Bonds1

About (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone

(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone (PubChem CID 113415062) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
PubChem CID113415062
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cc(Cl)nc(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O/c1-14(2,3)10-4-5-18(8-10)13(19)9-6-11(15)17-12(16)7-9/h6-7,10H,4-5,8H2,1-3H3
InChIKeySTNUFBCNZXMURH-UHFFFAOYSA-N
XLogP3.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.90
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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Related Compounds

(2,6-dichloro-4-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348347
(2,6-dichloro-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63165448
(2-tert-butyl-6-chloro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678233
(2-tert-butyl-6-chloro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532700
[2-chloro-6-(dimethylamino)-4-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561849
(3-tert-butylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 113415072
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
(2-chloro-6-ethyl-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877627
(2-chloro-6-methyl-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 113378343
(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 99946884
(2,6-dichloro-4-pyridinyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 86846041
(6-amino-2-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113418713

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone?
The IUPAC name of (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone (CID 113415062) is (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone.
What is the SMILES notation for (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone?
The canonical SMILES for (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone is CC(C)(C)C1CCN(C(=O)c2cc(Cl)nc(Cl)c2)C1.
What is the InChIKey of (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone?
The InChIKey is STNUFBCNZXMURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-14(2,3)10-4-5-18(8-10)13(19)9-6-11(15)17-12(16)7-9/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone?
(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone has a molecular weight of 301.22 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone is sourced from PubChem (CID 113415062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).