(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate

C18H26N2O5 — CID 7146133

IUPAC(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
SMILESCOc1ccc([C@H](C(=O)[O-])[NH+]2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-9-19(10-12-20)15(16(21)22)13-5-7-14(24-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyDCFDOKBNIXUWKP-OAHLLOKOSA-N
MW350.42 g/mol
LogP-0.38
Rot. Bonds4

About (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate

(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate (PubChem CID 7146133) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
PubChem CID7146133
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
SMILESCOc1ccc([C@H](C(=O)[O-])[NH+]2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-9-19(10-12-20)15(16(21)22)13-5-7-14(24-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyDCFDOKBNIXUWKP-OAHLLOKOSA-N
XLogP-0.38
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate?
The IUPAC name of (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate (CID 7146133) is (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate.
What is the SMILES notation for (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate?
The canonical SMILES for (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate is COc1ccc([C@H](C(=O)[O-])[NH+]2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate?
The InChIKey is DCFDOKBNIXUWKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-9-19(10-12-20)15(16(21)22)13-5-7-14(24-4)8-6-13/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate?
(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate has a molecular weight of 350.42 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 7146133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).