[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate

C18H25NO5 — CID 54490151

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate
SMILESCC(Cc1ccc(OC2CC2)cc1)C(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-12(16(20)24-19-17(21)23-18(2,3)4)11-13-5-7-14(8-6-13)22-15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,19,21)
InChIKeyXVCZLICBSMLZAV-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.39
Rot. Bonds5

About [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate

[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate (PubChem CID 54490151) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate
PubChem CID54490151
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate
SMILESCC(Cc1ccc(OC2CC2)cc1)C(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-12(16(20)24-19-17(21)23-18(2,3)4)11-13-5-7-14(8-6-13)22-15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,19,21)
InChIKeyXVCZLICBSMLZAV-UHFFFAOYSA-N
XLogP3.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate (CID 54490151) is [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate is CC(Cc1ccc(OC2CC2)cc1)C(=O)ONC(=O)OC(C)(C)C.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate?
The InChIKey is XVCZLICBSMLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(16(20)24-19-17(21)23-18(2,3)4)11-13-5-7-14(8-6-13)22-15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,19,21).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate?
[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate has a molecular weight of 335.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 54490151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).