tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate

C17H25ClN2O2 — CID 46904862

IUPACtert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2ccc(Cl)nc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-11-17(4,5)9-13(20)8-12-6-7-14(18)19-10-12/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyUOTHLMWQOYULRM-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 46904862) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID46904862
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CC(Cc2ccc(Cl)nc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-11-17(4,5)9-13(20)8-12-6-7-14(18)19-10-12/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyUOTHLMWQOYULRM-UHFFFAOYSA-N
XLogP4.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.31
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)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 46904862) is tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate is CC1(C)CC(Cc2ccc(Cl)nc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is UOTHLMWQOYULRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-11-17(4,5)9-13(20)8-12-6-7-14(18)19-10-12/h6-7,10,13H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 4.31, 2 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)methyl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 46904862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).