3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one

C12H21NO — CID 130701568

IUPAC3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one
SMILESCC(C)(C)C(C)(C)NC1=CC(=O)CC1
InChIInChI=1S/C12H21NO/c1-11(2,3)12(4,5)13-9-6-7-10(14)8-9/h8,13H,6-7H2,1-5H3
InChIKeyATHWOQPLIJPMSG-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.65
Rot. Bonds2

About 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one

3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one (PubChem CID 130701568) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one
PubChem CID130701568
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one
SMILESCC(C)(C)C(C)(C)NC1=CC(=O)CC1
InChIInChI=1S/C12H21NO/c1-11(2,3)12(4,5)13-9-6-7-10(14)8-9/h8,13H,6-7H2,1-5H3
InChIKeyATHWOQPLIJPMSG-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one?
The IUPAC name of 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one (CID 130701568) is 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one is CC(C)(C)C(C)(C)NC1=CC(=O)CC1.
What is the InChIKey of 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one?
The InChIKey is ATHWOQPLIJPMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)12(4,5)13-9-6-7-10(14)8-9/h8,13H,6-7H2,1-5H3.
What are the key properties of 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one?
3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one is sourced from PubChem (CID 130701568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).