[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone

C14H22N2O — CID 70919834

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone
SMILESC[C@H]1C=CC(C(=O)N2CC[C@@H](N(C)C)C2)=CC1
InChIInChI=1S/C14H22N2O/c1-11-4-6-12(7-5-11)14(17)16-9-8-13(10-16)15(2)3/h4,6-7,11,13H,5,8-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyMNAFHHWFRKUYOW-WCQYABFASA-N
MW234.34 g/mol
LogP1.67
Rot. Bonds2

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone (PubChem CID 70919834) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone
PubChem CID70919834
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone
SMILESC[C@H]1C=CC(C(=O)N2CC[C@@H](N(C)C)C2)=CC1
InChIInChI=1S/C14H22N2O/c1-11-4-6-12(7-5-11)14(17)16-9-8-13(10-16)15(2)3/h4,6-7,11,13H,5,8-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyMNAFHHWFRKUYOW-WCQYABFASA-N
XLogP1.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone (CID 70919834) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone is C[C@H]1C=CC(C(=O)N2CC[C@@H](N(C)C)C2)=CC1.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is MNAFHHWFRKUYOW-WCQYABFASA-N. The full InChI is InChI=1S/C14H22N2O/c1-11-4-6-12(7-5-11)14(17)16-9-8-13(10-16)15(2)3/h4,6-7,11,13H,5,8-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone?
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 234.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 70919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).