[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate

C16H22ClNO4 — CID 121466207

IUPAC[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(O[C@H](C2CC2)[C@H](C)OC(=O)[C@H](C)N)ccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-9(18)16(19)21-10(2)15(11-4-5-11)22-12-6-7-13(17)14(8-12)20-3/h6-11,15H,4-5,18H2,1-3H3/t9-,10-,15-/m0/s1
InChIKeyQPJNHFVFRHMYFB-YHAQOWFVSA-N
MW327.81 g/mol
LogP2.78
Rot. Bonds7

About [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate

[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466207) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466207
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(O[C@H](C2CC2)[C@H](C)OC(=O)[C@H](C)N)ccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-9(18)16(19)21-10(2)15(11-4-5-11)22-12-6-7-13(17)14(8-12)20-3/h6-11,15H,4-5,18H2,1-3H3/t9-,10-,15-/m0/s1
InChIKeyQPJNHFVFRHMYFB-YHAQOWFVSA-N
XLogP2.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate (CID 121466207) is [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate is COc1cc(O[C@H](C2CC2)[C@H](C)OC(=O)[C@H](C)N)ccc1Cl.
What is the InChIKey of [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is QPJNHFVFRHMYFB-YHAQOWFVSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-9(18)16(19)21-10(2)15(11-4-5-11)22-12-6-7-13(17)14(8-12)20-3/h6-11,15H,4-5,18H2,1-3H3/t9-,10-,15-/m0/s1.
What are the key properties of [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 327.81 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-chloro-3-methoxyphenoxy)-1-cyclopropylpropan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).