2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone

C21H31NO2 — CID 4681504

IUPAC2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C21H31NO2/c1-16(2)19-14-21(10-13-24-19,18-8-6-17(3)7-9-18)15-20(23)22-11-4-5-12-22/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyYAWLRKLUJJGWHP-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 4681504) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID4681504
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C21H31NO2/c1-16(2)19-14-21(10-13-24-19,18-8-6-17(3)7-9-18)15-20(23)22-11-4-5-12-22/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyYAWLRKLUJJGWHP-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone (CID 4681504) is 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YAWLRKLUJJGWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(2)19-14-21(10-13-24-19,18-8-6-17(3)7-9-18)15-20(23)22-11-4-5-12-22/h6-9,16,19H,4-5,10-15H2,1-3H3.
What are the key properties of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 329.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4681504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).