2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one

C17H20N2O3 — CID 96512747

IUPAC2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
SMILESC[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@H]1N(C)C
InChIInChI=1S/C17H20N2O3/c1-11-9-19(10-13(11)18(2)3)17(21)16-8-14(20)12-6-4-5-7-15(12)22-16/h4-8,11,13H,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyHWRNCRDFFIDYSY-YPMHNXCESA-N
MW300.36 g/mol
LogP1.82
Rot. Bonds2

About 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one

2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 96512747) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
PubChem CID96512747
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
SMILESC[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@H]1N(C)C
InChIInChI=1S/C17H20N2O3/c1-11-9-19(10-13(11)18(2)3)17(21)16-8-14(20)12-6-4-5-7-15(12)22-16/h4-8,11,13H,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyHWRNCRDFFIDYSY-YPMHNXCESA-N
XLogP1.82
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 71927991
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-(3-pyridin-2-yloxyazetidine-1-carbonyl)chromen-4-one
CID 122247215
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947
2-[(3R)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582758
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582759
4-oxo-N,N-di(propan-2-yl)chromene-2-carboxamide
CID 15041163
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
CID 97122988

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one (CID 96512747) is 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one is C[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)C[C@@H]1N(C)C.
What is the InChIKey of 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is HWRNCRDFFIDYSY-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-9-19(10-13(11)18(2)3)17(21)16-8-14(20)12-6-4-5-7-15(12)22-16/h4-8,11,13H,9-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one?
2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one has a molecular weight of 300.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 96512747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).