(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

C17H23Cl2NO — CID 46934585

IUPAC(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIInChI=1S/C17H23Cl2NO/c1-16(2,3)6-7-17(8-9-20-11-17)15(21)12-4-5-13(18)14(19)10-12/h4-5,10,20H,6-9,11H2,1-3H3
InChIKeyIYHIZUCENFBTJG-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.98
Rot. Bonds4

About (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (PubChem CID 46934585) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
PubChem CID46934585
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIInChI=1S/C17H23Cl2NO/c1-16(2,3)6-7-17(8-9-20-11-17)15(21)12-4-5-13(18)14(19)10-12/h4-5,10,20H,6-9,11H2,1-3H3
InChIKeyIYHIZUCENFBTJG-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (CID 46934585) is (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The InChIKey is IYHIZUCENFBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-16(2,3)6-7-17(8-9-20-11-17)15(21)12-4-5-13(18)14(19)10-12/h4-5,10,20H,6-9,11H2,1-3H3.
What are the key properties of (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
(3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone has a molecular weight of 328.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 46934585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).