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

C18H26ClNO3 — CID 121466179

IUPAC[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](C2CCCC2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C18H26ClNO3/c1-11-8-9-16(15(19)10-11)23-17(14-6-4-5-7-14)13(3)22-18(21)12(2)20/h8-10,12-14,17H,4-7,20H2,1-3H3/t12-,13-,17-/m0/s1
InChIKeyUBUWZOZAJLKCFQ-DCGLDWPTSA-N
MW339.86 g/mol
LogP3.86
Rot. Bonds6

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

[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466179) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466179
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](C2CCCC2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C18H26ClNO3/c1-11-8-9-16(15(19)10-11)23-17(14-6-4-5-7-14)13(3)22-18(21)12(2)20/h8-10,12-14,17H,4-7,20H2,1-3H3/t12-,13-,17-/m0/s1
InChIKeyUBUWZOZAJLKCFQ-DCGLDWPTSA-N
XLogP3.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate with MolForge

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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] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148746943
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466066
[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466207
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121462021
[(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
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466492
2-cyclohexyl-2-(2,4-dichlorophenoxy)acetamide
CID 174882059
2-(2-chloro-4-methylphenoxy)-1-cyclopentylethanone
CID 104752067

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate (CID 121466179) is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate is Cc1ccc(O[C@H](C2CCCC2)[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-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is UBUWZOZAJLKCFQ-DCGLDWPTSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-11-8-9-16(15(19)10-11)23-17(14-6-4-5-7-14)13(3)22-18(21)12(2)20/h8-10,12-14,17H,4-7,20H2,1-3H3/t12-,13-,17-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 339.86 g/mol, XLogP of 3.86, 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-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).