(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone

C17H24F2N2O2 — CID 72896235

IUPAC(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-10(2)12-8-21(9-13(12)20(3)4)17(22)11-6-7-14(23-5)16(19)15(11)18/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyRVWPUJZANZUYIE-QWHCGFSZSA-N
MW326.39 g/mol
LogP2.63
Rot. Bonds4

About (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone

(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 72896235) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID72896235
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-10(2)12-8-21(9-13(12)20(3)4)17(22)11-6-7-14(23-5)16(19)15(11)18/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m0/s1
InChIKeyRVWPUJZANZUYIE-QWHCGFSZSA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
CID 72846247
[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
CID 72937120
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919853
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 72851131
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 72936361
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
4-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]benzonitrile
CID 72895460
1-(2,3-difluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 58180939
(2,3-difluoro-4-methoxyphenyl)-[3-(2-methylphenyl)piperidin-1-yl]methanone
CID 70718855
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(1H-indol-6-yl)methanone
CID 72848895
(8-chloro-2-methylquinolin-4-yl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
CID 72840919
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 72900733

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone (CID 72896235) is (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is RVWPUJZANZUYIE-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-10(2)12-8-21(9-13(12)20(3)4)17(22)11-6-7-14(23-5)16(19)15(11)18/h6-7,10,12-13H,8-9H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone?
(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 326.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72896235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).