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

C19H28N2O4 — CID 114284690

IUPACtert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C)NCC1c2ccccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-13(17(22)24-5)20-12-16-15-9-7-6-8-14(15)10-11-21(16)18(23)25-19(2,3)4/h6-9,13,16,20H,10-12H2,1-5H3
InChIKeyXAWFMIQNJXKUFY-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.67
Rot. Bonds4

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

tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114284690) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114284690
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C)NCC1c2ccccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-13(17(22)24-5)20-12-16-15-9-7-6-8-14(15)10-11-21(16)18(23)25-19(2,3)4/h6-9,13,16,20H,10-12H2,1-5H3
InChIKeyXAWFMIQNJXKUFY-UHFFFAOYSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114284690) is tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)C(C)NCC1c2ccccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XAWFMIQNJXKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(17(22)24-5)20-12-16-15-9-7-6-8-14(15)10-11-21(16)18(23)25-19(2,3)4/h6-9,13,16,20H,10-12H2,1-5H3.
What are the key properties of tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114284690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).