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

C16H22ClNO3 — CID 121466632

IUPAC[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](C2CC2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C16H22ClNO3/c1-9-4-7-14(13(17)8-9)21-15(12-5-6-12)11(3)20-16(19)10(2)18/h4,7-8,10-12,15H,5-6,18H2,1-3H3/t10-,11-,15-/m0/s1
InChIKeyOBIVQYUFTXQASB-PGUXBMHVSA-N
MW311.81 g/mol
LogP3.08
Rot. Bonds6

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

[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466632) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466632
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(O[C@H](C2CC2)[C@H](C)OC(=O)[C@H](C)N)c(Cl)c1
InChIInChI=1S/C16H22ClNO3/c1-9-4-7-14(13(17)8-9)21-15(12-5-6-12)11(3)20-16(19)10(2)18/h4,7-8,10-12,15H,5-6,18H2,1-3H3/t10-,11-,15-/m0/s1
InChIKeyOBIVQYUFTXQASB-PGUXBMHVSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-aminopropanoate
CID 121466179
[(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
[(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
[(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)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466492
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
(2-chloro-4-methylphenyl)-cyclopropylmethanamine
CID 55268482
3-(2-chloro-4-methylphenoxy)butanethioamide
CID 115002472

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate (CID 121466632) is [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate is Cc1ccc(O[C@H](C2CC2)[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-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is OBIVQYUFTXQASB-PGUXBMHVSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-9-4-7-14(13(17)8-9)21-15(12-5-6-12)11(3)20-16(19)10(2)18/h4,7-8,10-12,15H,5-6,18H2,1-3H3/t10-,11-,15-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 311.81 g/mol, XLogP of 3.08, 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-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).