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

C14H18BrFN2O2 — CID 124694931

IUPAC(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)N1CCC[C@@H]1CN
InChIInChI=1S/C14H18BrFN2O2/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-5-4-10(16)7-12(13)15/h4-5,7,9,11H,2-3,6,8,17H2,1H3/t9-,11+/m0/s1
InChIKeyIXZZMBQNVRQKLC-GXSJLCMTSA-N
MW345.21 g/mol
LogP2.31
Rot. Bonds4

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

(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one (PubChem CID 124694931) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
PubChem CID124694931
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1Br)C(=O)N1CCC[C@@H]1CN
InChIInChI=1S/C14H18BrFN2O2/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-5-4-10(16)7-12(13)15/h4-5,7,9,11H,2-3,6,8,17H2,1H3/t9-,11+/m0/s1
InChIKeyIXZZMBQNVRQKLC-GXSJLCMTSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119466707
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119468080

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one (CID 124694931) is (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one is C[C@H](Oc1ccc(F)cc1Br)C(=O)N1CCC[C@@H]1CN.
What is the InChIKey of (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The InChIKey is IXZZMBQNVRQKLC-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-9(14(19)18-6-2-3-11(18)8-17)20-13-5-4-10(16)7-12(13)15/h4-5,7,9,11H,2-3,6,8,17H2,1H3/t9-,11+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one?
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one has a molecular weight of 345.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 124694931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).