cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C13H20N2O — CID 141126806

IUPACcyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)C2=CCCC=C2)C1
InChIInChI=1S/C13H20N2O/c1-14(2)12-8-9-15(10-12)13(16)11-6-4-3-5-7-11/h4,6-7,12H,3,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeySMGDRSWAUFNLSO-LBPRGKRZSA-N
MW220.32 g/mol
LogP1.43
Rot. Bonds2

About cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 141126806) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID141126806
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Namecyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)C2=CCCC=C2)C1
InChIInChI=1S/C13H20N2O/c1-14(2)12-8-9-15(10-12)13(16)11-6-4-3-5-7-11/h4,6-7,12H,3,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeySMGDRSWAUFNLSO-LBPRGKRZSA-N
XLogP1.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 141126806) is cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)C2=CCCC=C2)C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is SMGDRSWAUFNLSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O/c1-14(2)12-8-9-15(10-12)13(16)11-6-4-3-5-7-11/h4,6-7,12H,3,5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 220.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 141126806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).