tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H24N2O4 — CID 158893134

IUPACtert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1nocc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24N2O4/c1-13-16(12-24-20-13)11-23-17-6-5-15-10-21(8-7-14(15)9-17)18(22)25-19(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyWMSMFAICFXAVTI-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158893134) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID158893134
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1nocc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24N2O4/c1-13-16(12-24-20-13)11-23-17-6-5-15-10-21(8-7-14(15)9-17)18(22)25-19(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyWMSMFAICFXAVTI-UHFFFAOYSA-N
XLogP3.86
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158893134) is tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1nocc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WMSMFAICFXAVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13-16(12-24-20-13)11-23-17-6-5-15-10-21(8-7-14(15)9-17)18(22)25-19(2,3)4/h5-6,9,12H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).