[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

C15H20F2N2O2 — CID 72937120

IUPAC[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)N2C[C@H](C(C)C)[C@@H](N)C2)c1F
InChIInChI=1S/C15H20F2N2O2/c1-8(2)9-6-19(7-11(9)18)15(20)13-10(16)4-5-12(21-3)14(13)17/h4-5,8-9,11H,6-7,18H2,1-3H3/t9-,11+/m1/s1
InChIKeyJGNFQJKVBPEDIR-KOLCDFICSA-N
MW298.33 g/mol
LogP2.03
Rot. Bonds3

About [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (PubChem CID 72937120) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
PubChem CID72937120
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)N2C[C@H](C(C)C)[C@@H](N)C2)c1F
InChIInChI=1S/C15H20F2N2O2/c1-8(2)9-6-19(7-11(9)18)15(20)13-10(16)4-5-12(21-3)14(13)17/h4-5,8-9,11H,6-7,18H2,1-3H3/t9-,11+/m1/s1
InChIKeyJGNFQJKVBPEDIR-KOLCDFICSA-N
XLogP2.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-difluoro-4-methoxyphenyl)-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methanone
CID 72896235
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047
(1R,5S)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115037
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 56865227
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 131889781
2,6-difluoro-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 59591431
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(2,6-dimethoxyphenyl)methanone
CID 69121998

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (CID 72937120) is [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is COc1ccc(F)c(C(=O)N2C[C@H](C(C)C)[C@@H](N)C2)c1F.
What is the InChIKey of [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The InChIKey is JGNFQJKVBPEDIR-KOLCDFICSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-8(2)9-6-19(7-11(9)18)15(20)13-10(16)4-5-12(21-3)14(13)17/h4-5,8-9,11H,6-7,18H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone has a molecular weight of 298.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 72937120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).