tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H20N2O4 — CID 172750343

IUPACtert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(O)c2C1c1ncco1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-9-7-11-5-4-6-12(20)13(11)14(19)15-18-8-10-22-15/h4-6,8,10,14,20H,7,9H2,1-3H3
InChIKeyKHAGRPWIQXDPGP-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172750343) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172750343
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(O)c2C1c1ncco1
InChIInChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-9-7-11-5-4-6-12(20)13(11)14(19)15-18-8-10-22-15/h4-6,8,10,14,20H,7,9H2,1-3H3
InChIKeyKHAGRPWIQXDPGP-UHFFFAOYSA-N
XLogP3.26
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172821116
tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172790588
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
tert-butyl 2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carboxylate
CID 175539338
tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140937193
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172750343) is tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(O)c2C1c1ncco1.
What is the InChIKey of tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KHAGRPWIQXDPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,3)23-16(21)19-9-7-11-5-4-6-12(20)13(11)14(19)15-18-8-10-22-15/h4-6,8,10,14,20H,7,9H2,1-3H3.
What are the key properties of tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-1-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172750343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).