(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one

C14H18BrFN2O2 — CID 124611559

IUPAC(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C14H18BrFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10+/m0/s1
InChIKeyIVOKGMHGMYMPRM-VHSXEESVSA-N
MW345.21 g/mol
LogP2.16
Rot. Bonds4

About (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one (PubChem CID 124611559) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
PubChem CID124611559
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C14H18BrFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10+/m0/s1
InChIKeyIVOKGMHGMYMPRM-VHSXEESVSA-N
XLogP2.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146990
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
(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-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
CID 55562209
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one (CID 124611559) is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one is C[C@H](Oc1ccc(F)cc1Br)C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The InChIKey is IVOKGMHGMYMPRM-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-9(14(19)18-5-4-10(7-17)8-18)20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8,17H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one has a molecular weight of 345.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 124611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).