(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone

C16H23NO — CID 116916850

IUPAC(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C1CCNC1
InChIInChI=1S/C16H23NO/c1-11-5-6-13(16(2,3)4)9-14(11)15(18)12-7-8-17-10-12/h5-6,9,12,17H,7-8,10H2,1-4H3
InChIKeySPHHSGWLARLRQJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.08
Rot. Bonds2

About (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone

(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone (PubChem CID 116916850) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone
PubChem CID116916850
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C1CCNC1
InChIInChI=1S/C16H23NO/c1-11-5-6-13(16(2,3)4)9-14(11)15(18)12-7-8-17-10-12/h5-6,9,12,17H,7-8,10H2,1-4H3
InChIKeySPHHSGWLARLRQJ-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The IUPAC name of (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone (CID 116916850) is (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone.
What is the SMILES notation for (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The canonical SMILES for (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone is Cc1ccc(C(C)(C)C)cc1C(=O)C1CCNC1.
What is the InChIKey of (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The InChIKey is SPHHSGWLARLRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-5-6-13(16(2,3)4)9-14(11)15(18)12-7-8-17-10-12/h5-6,9,12,17H,7-8,10H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone?
(5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone has a molecular weight of 245.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methylphenyl)-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 116916850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).