ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate

C17H23N3O3 — CID 102210383

IUPACethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-5-23-16(22)14(19-18)15(21)20(17(2,3)4)12-11-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3
InChIKeyQXFHQXSFZHWPLQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.09
Rot. Bonds6

About ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate

ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate (PubChem CID 102210383) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
PubChem CID102210383
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-5-23-16(22)14(19-18)15(21)20(17(2,3)4)12-11-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3
InChIKeyQXFHQXSFZHWPLQ-UHFFFAOYSA-N
XLogP2.09
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175012156
tert-butyl carbamate;propylbenzene
CID 146635957
acetamide;propylbenzene
CID 142238516
propylbenzene;N,N,2-trimethylpropan-2-amine
CID 91496276
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
2-(2-fluoroethoxy)ethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175013794
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
CID 100934339
2-[4-(2-aminoethyl)phenyl]ethyl-tert-butylcarbamic acid
CID 146598746
butylbenzene;ethyl carbamate
CID 175305774
ethyl N-(2-phenylethyl)-N-propanoylcarbamate
CID 71095623
ethyl 2-(ethylamino)-2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate (CID 102210383) is ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)N(CCc1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate?
The InChIKey is QXFHQXSFZHWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-23-16(22)14(19-18)15(21)20(17(2,3)4)12-11-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate?
ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate has a molecular weight of 317.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 102210383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).