tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate

C18H19N3O4 — CID 15670906

IUPACtert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN=C=O)c1cccc2cccnc12
InChIInChI=1S/C18H19N3O4/c1-18(2,3)25-16(24)11-21(15(23)10-19-12-22)14-8-4-6-13-7-5-9-20-17(13)14/h4-9H,10-11H2,1-3H3
InChIKeyHXONTWKQPQZJSS-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.25
Rot. Bonds5

About tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate

tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate (PubChem CID 15670906) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate
PubChem CID15670906
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN=C=O)c1cccc2cccnc12
InChIInChI=1S/C18H19N3O4/c1-18(2,3)25-16(24)11-21(15(23)10-19-12-22)14-8-4-6-13-7-5-9-20-17(13)14/h4-9H,10-11H2,1-3H3
InChIKeyHXONTWKQPQZJSS-UHFFFAOYSA-N
XLogP2.25
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
CID 15670869
3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
CID 138964998
2-[(2-methoxy-2-oxoethyl)-quinolin-8-ylamino]acetic acid
CID 59772112
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
2,2,2-trifluoro-N-[2-(N-methylanilino)-2-oxoethyl]-N-quinolin-8-ylacetamide
CID 15670880
tert-butyl 2-(aminomethyl)-3-quinolin-8-ylpropanoate
CID 103522381
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
methyl N-[2-[acetyl(quinolin-8-yl)amino]ethyl]carbamate
CID 113063198
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-quinolin-8-ylacetamide
CID 113178652
tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
CID 23248044
N-[2-[acetyl(quinolin-8-yl)amino]ethyl]-4-tert-butylbenzamide
CID 113063169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate (CID 15670906) is tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN=C=O)c1cccc2cccnc12.
What is the InChIKey of tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate?
The InChIKey is HXONTWKQPQZJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2,3)25-16(24)11-21(15(23)10-19-12-22)14-8-4-6-13-7-5-9-20-17(13)14/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate?
tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate has a molecular weight of 341.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate is sourced from PubChem (CID 15670906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).