tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H27NO4 — CID 145043103

IUPACtert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(OCC3CCC3)cc2C(C=O)C1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-10-15-7-8-17(24-13-14-5-4-6-14)9-18(15)16(11-21)12-22/h7-9,12,14,16H,4-6,10-11,13H2,1-3H3
InChIKeyPOMMDTOOLGKOBJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 145043103) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID145043103
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(OCC3CCC3)cc2C(C=O)C1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-10-15-7-8-17(24-13-14-5-4-6-14)9-18(15)16(11-21)12-22/h7-9,12,14,16H,4-6,10-11,13H2,1-3H3
InChIKeyPOMMDTOOLGKOBJ-UHFFFAOYSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 134226495
tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145042930
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
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tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
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tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
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tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
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2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 145043103) is tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(OCC3CCC3)cc2C(C=O)C1.
What is the InChIKey of tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is POMMDTOOLGKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-10-15-7-8-17(24-13-14-5-4-6-14)9-18(15)16(11-21)12-22/h7-9,12,14,16H,4-6,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 145043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).