[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate

C13H16ClNO4 — CID 7951044

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESC[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C13H16ClNO4/c1-8(11(15)16)18-12(17)13(2,3)19-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H2,15,16)/t8-/m0/s1
InChIKeyHBHNOXKARQWLAM-QMMMGPOBSA-N
MW285.73 g/mol
LogP1.91
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 7951044) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID7951044
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESC[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C13H16ClNO4/c1-8(11(15)16)18-12(17)13(2,3)19-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H2,15,16)/t8-/m0/s1
InChIKeyHBHNOXKARQWLAM-QMMMGPOBSA-N
XLogP1.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762797
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762795
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 7951044) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate is C[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is HBHNOXKARQWLAM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(11(15)16)18-12(17)13(2,3)19-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H2,15,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 285.73 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 7951044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).