(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone

C15H23NO — CID 167073113

IUPAC(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)C1=CC=C(C(=O)N2CCCC2)CC1
InChIInChI=1S/C15H23NO/c1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16/h6,8H,4-5,7,9-11H2,1-3H3
InChIKeyPPVNKZBDKPTDGE-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.30
Rot. Bonds1

About (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone

(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone (PubChem CID 167073113) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone
PubChem CID167073113
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)C1=CC=C(C(=O)N2CCCC2)CC1
InChIInChI=1S/C15H23NO/c1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16/h6,8H,4-5,7,9-11H2,1-3H3
InChIKeyPPVNKZBDKPTDGE-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone (CID 167073113) is (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone is CC(C)(C)C1=CC=C(C(=O)N2CCCC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is PPVNKZBDKPTDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16/h6,8H,4-5,7,9-11H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone?
(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 233.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 167073113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).