tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid

C33H55BN2O5 — CID 159101825

IUPACtert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)C(C)(C)C.N=C=O
InChIInChI=1S/C32H54BNO4.CHNO/c1-28(2,3)32(11,19-14-15-21-33-37-30(7,8)31(9,10)38-33)20-18-26-22-24-16-12-13-17-25(24)23-34(26)27(35)36-29(4,5)6;2-1-3/h12-13,16-17,26H,14-15,18-23H2,1-11H3;2H
InChIKeyKDJOZHWEDLTEBK-UHFFFAOYSA-N
MW570.62 g/mol
LogP8.34
Rot. Bonds8

About tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid

tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid (PubChem CID 159101825) has the molecular formula C33H55BN2O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid.

Molecular Properties

Compound Nametert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid
PubChem CID159101825
Molecular FormulaC33H55BN2O5
Molecular Weight570.62 g/mol
Exact Mass570.42
IUPAC Nametert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)C(C)(C)C.N=C=O
InChIInChI=1S/C32H54BNO4.CHNO/c1-28(2,3)32(11,19-14-15-21-33-37-30(7,8)31(9,10)38-33)20-18-26-22-24-16-12-13-17-25(24)23-34(26)27(35)36-29(4,5)6;2-1-3/h12-13,16-17,26H,14-15,18-23H2,1-11H3;2H
InChIKeyKDJOZHWEDLTEBK-UHFFFAOYSA-N
XLogP8.34
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid with MolForge

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Related Compounds

2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
CID 162700296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid?
The IUPAC name of tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid (CID 159101825) is tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid.
What is the SMILES notation for tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid?
The canonical SMILES for tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid is CC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)C(C)(C)C.N=C=O.
What is the InChIKey of tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid?
The InChIKey is KDJOZHWEDLTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54BNO4.CHNO/c1-28(2,3)32(11,19-14-15-21-33-37-30(7,8)31(9,10)38-33)20-18-26-22-24-16-12-13-17-25(24)23-34(26)27(35)36-29(4,5)6;2-1-3/h12-13,16-17,26H,14-15,18-23H2,1-11H3;2H.
What are the key properties of tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid?
tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid has a molecular weight of 570.62 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid is sourced from PubChem (CID 159101825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).