[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate

C22H24ClF2NO3 — CID 158230142

IUPAC[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)CCC3CC3)c2)c1F
InChIInChI=1S/C22H24ClF2NO3/c1-2-19(26)16-7-8-17(23)22(21(16)25)29-15-6-9-18(24)14(11-15)12-28-20(27)10-5-13-3-4-13/h6-9,11,13,19H,2-5,10,12,26H2,1H3/t19-/m1/s1
InChIKeyGEGYRIRFOOBQTK-LJQANCHMSA-N
MW423.89 g/mol
LogP6.05
Rot. Bonds9

About [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate

[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate (PubChem CID 158230142) has the molecular formula C22H24ClF2NO3 and a molecular weight of 423.89 g/mol. Its IUPAC name is [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate.

Molecular Properties

Compound Name[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate
PubChem CID158230142
Molecular FormulaC22H24ClF2NO3
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)CCC3CC3)c2)c1F
InChIInChI=1S/C22H24ClF2NO3/c1-2-19(26)16-7-8-17(23)22(21(16)25)29-15-6-9-18(24)14(11-15)12-28-20(27)10-5-13-3-4-13/h6-9,11,13,19H,2-5,10,12,26H2,1H3/t19-/m1/s1
InChIKeyGEGYRIRFOOBQTK-LJQANCHMSA-N
XLogP6.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate with MolForge

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Related Compounds

[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
CID 131741260
N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine
CID 131741267
(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate
CID 163588453
5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen
CID 158976164
(2,5-dichlorophenyl) 3-cyclopentylpropanoate
CID 91712465
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
1-[2-(3-chloro-4-fluorophenoxy)phenyl]propan-1-amine
CID 112678483
(3S)-3-[[(1R)-1-[3-(4-amino-3-chlorophenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide;dihydrochloride
CID 140655296
(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 71556731
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate?
The IUPAC name of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate (CID 158230142) is [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate.
What is the SMILES notation for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate?
The canonical SMILES for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate is CC[C@@H](N)c1ccc(Cl)c(Oc2ccc(F)c(COC(=O)CCC3CC3)c2)c1F.
What is the InChIKey of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate?
The InChIKey is GEGYRIRFOOBQTK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClF2NO3/c1-2-19(26)16-7-8-17(23)22(21(16)25)29-15-6-9-18(24)14(11-15)12-28-20(27)10-5-13-3-4-13/h6-9,11,13,19H,2-5,10,12,26H2,1H3/t19-/m1/s1.
What are the key properties of [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate?
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate has a molecular weight of 423.89 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate is sourced from PubChem (CID 158230142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).