[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C16H22N2O — CID 42656377

IUPAC[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C2CNCC2C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O/c1-12-4-6-13(7-5-12)14-10-17-11-15(14)16(19)18-8-2-3-9-18/h4-7,14-15,17H,2-3,8-11H2,1H3
InChIKeyASOPTLNMRVHIPP-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.92
Rot. Bonds2

About [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42656377) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID42656377
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C2CNCC2C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O/c1-12-4-6-13(7-5-12)14-10-17-11-15(14)16(19)18-8-2-3-9-18/h4-7,14-15,17H,2-3,8-11H2,1H3
InChIKeyASOPTLNMRVHIPP-UHFFFAOYSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 42656377) is [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C2CNCC2C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ASOPTLNMRVHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-4-6-13(7-5-12)14-10-17-11-15(14)16(19)18-8-2-3-9-18/h4-7,14-15,17H,2-3,8-11H2,1H3.
What are the key properties of [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 258.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42656377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).