(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one

C16H22F2N2O2 — CID 125146990

IUPAC(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
SMILESCC(C)[C@@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C16H22F2N2O2/c1-10(2)15(16(21)20-6-5-11(8-19)9-20)22-14-4-3-12(17)7-13(14)18/h3-4,7,10-11,15H,5-6,8-9,19H2,1-2H3/t11-,15+/m0/s1
InChIKeyRONUUZTWIKMXCH-XHDPSFHLSA-N
MW312.36 g/mol
LogP2.18
Rot. Bonds5

About (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one

(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one (PubChem CID 125146990) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
PubChem CID125146990
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
SMILESCC(C)[C@@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C16H22F2N2O2/c1-10(2)15(16(21)20-6-5-11(8-19)9-20)22-14-4-3-12(17)7-13(14)18/h3-4,7,10-11,15H,5-6,8-9,19H2,1-2H3/t11-,15+/m0/s1
InChIKeyRONUUZTWIKMXCH-XHDPSFHLSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one with MolForge

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Related Compounds

(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146381
(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146382
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one (CID 125146990) is (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one is CC(C)[C@@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The InChIKey is RONUUZTWIKMXCH-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-10(2)15(16(21)20-6-5-11(8-19)9-20)22-14-4-3-12(17)7-13(14)18/h3-4,7,10-11,15H,5-6,8-9,19H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one has a molecular weight of 312.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one is sourced from PubChem (CID 125146990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).