[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate

C19H21ClFNO3 — CID 121462021

IUPAC[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](c2ccc(F)cc2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C19H21ClFNO3/c1-11-4-9-17(16(20)10-11)25-18(13(3)24-19(23)12(2)22)14-5-7-15(21)8-6-14/h4-10,12-13,18H,22H2,1-3H3/t12-,13-,18-/m0/s1
InChIKeyLSHPRZOZDLDLGD-LXIYXOSZSA-N
MW365.83 g/mol
LogP4.19
Rot. Bonds6

About [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate

[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121462021) has the molecular formula C19H21ClFNO3 and a molecular weight of 365.83 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
PubChem CID121462021
Molecular FormulaC19H21ClFNO3
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](c2ccc(F)cc2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C19H21ClFNO3/c1-11-4-9-17(16(20)10-11)25-18(13(3)24-19(23)12(2)22)14-5-7-15(21)8-6-14/h4-10,12-13,18H,22H2,1-3H3/t12-,13-,18-/m0/s1
InChIKeyLSHPRZOZDLDLGD-LXIYXOSZSA-N
XLogP4.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466632
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466179
1-(2-chloro-4-methylphenoxy)-1-(4-chlorophenyl)butan-2-amine
CID 63459961
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
CID 121462231
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
1-(2-chloro-4-methylphenoxy)-1-(3-fluorophenyl)butan-2-amine
CID 62669549
1-(2-chloro-4-methylphenoxy)-1-(3-chlorophenyl)propan-2-amine
CID 62669709
[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
CID 121462474
2-(2-chloro-4-methylphenoxy)pentan-3-amine
CID 62671098
(1S)-1-[2-(2-chloro-4-methylphenoxy)-5-fluorophenyl]ethanamine
CID 78938414
2-(2-chloro-4-methylphenoxy)-1-(4-ethylphenyl)propan-1-amine
CID 63501091
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate (CID 121462021) is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate is Cc1ccc(O[C@H](c2ccc(F)cc2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1.
What is the InChIKey of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is LSHPRZOZDLDLGD-LXIYXOSZSA-N. The full InChI is InChI=1S/C19H21ClFNO3/c1-11-4-9-17(16(20)10-11)25-18(13(3)24-19(23)12(2)22)14-5-7-15(21)8-6-14/h4-10,12-13,18H,22H2,1-3H3/t12-,13-,18-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 365.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).