ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate

C18H27NO5 — CID 14227179

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
SMILESCCOC(=O)CCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-5-22-16(20)12-9-13-19(17(21)24-18(2,3)4)23-14-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3
InChIKeyASUXEOPVFRJVLB-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.70
Rot. Bonds8

About ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate

ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate (PubChem CID 14227179) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
PubChem CID14227179
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
SMILESCCOC(=O)CCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-5-22-16(20)12-9-13-19(17(21)24-18(2,3)4)23-14-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3
InChIKeyASUXEOPVFRJVLB-UHFFFAOYSA-N
XLogP3.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate (CID 14227179) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate is CCOC(=O)CCCN(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate?
The InChIKey is ASUXEOPVFRJVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-5-22-16(20)12-9-13-19(17(21)24-18(2,3)4)23-14-15-10-7-6-8-11-15/h6-8,10-11H,5,9,12-14H2,1-4H3.
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate has a molecular weight of 337.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate is sourced from PubChem (CID 14227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).