(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one

C14H22N2O — CID 141437294

IUPAC(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one
SMILESCC(C)CN[C@H]1C=CC(N2CCCC2)=CC1=O
InChIInChI=1S/C14H22N2O/c1-11(2)10-15-13-6-5-12(9-14(13)17)16-7-3-4-8-16/h5-6,9,11,13,15H,3-4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyIQXMDMGEEVYXOD-ZDUSSCGKSA-N
MW234.34 g/mol
LogP1.72
Rot. Bonds4

About (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one

(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one (PubChem CID 141437294) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one
PubChem CID141437294
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one
SMILESCC(C)CN[C@H]1C=CC(N2CCCC2)=CC1=O
InChIInChI=1S/C14H22N2O/c1-11(2)10-15-13-6-5-12(9-14(13)17)16-7-3-4-8-16/h5-6,9,11,13,15H,3-4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyIQXMDMGEEVYXOD-ZDUSSCGKSA-N
XLogP1.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one (CID 141437294) is (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one is CC(C)CN[C@H]1C=CC(N2CCCC2)=CC1=O.
What is the InChIKey of (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one?
The InChIKey is IQXMDMGEEVYXOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O/c1-11(2)10-15-13-6-5-12(9-14(13)17)16-7-3-4-8-16/h5-6,9,11,13,15H,3-4,7-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one?
(6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one has a molecular weight of 234.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methylpropylamino)-3-pyrrolidin-1-ylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141437294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).