ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H24N2O4 — CID 18614834

IUPACethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O4/c1-5-21-14(19)10-13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h6-9,13H,5,10,17H2,1-4H3,(H,18,20)
InChIKeyPTABRRLBRPELAW-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 18614834) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID18614834
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O4/c1-5-21-14(19)10-13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h6-9,13H,5,10,17H2,1-4H3,(H,18,20)
InChIKeyPTABRRLBRPELAW-UHFFFAOYSA-N
XLogP2.79
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 170438795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 18614834) is ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PTABRRLBRPELAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-21-14(19)10-13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h6-9,13H,5,10,17H2,1-4H3,(H,18,20).
What are the key properties of ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 308.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 18614834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).