tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H32N2O3 — CID 91462677

IUPACtert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2OC2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(28)27-16-14-21-20(18-27)11-7-12-22(21)29-23-13-8-15-26(23)17-19-9-5-4-6-10-19/h4-7,9-12,23H,8,13-18H2,1-3H3
InChIKeyOHJMXELCKVWKAL-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91462677) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91462677
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2OC2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(28)27-16-14-21-20(18-27)11-7-12-22(21)29-23-13-8-15-26(23)17-19-9-5-4-6-10-19/h4-7,9-12,23H,8,13-18H2,1-3H3
InChIKeyOHJMXELCKVWKAL-UHFFFAOYSA-N
XLogP4.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91462677) is tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cccc2OC2CCCN2Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OHJMXELCKVWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,3)30-24(28)27-16-14-21-20(18-27)11-7-12-22(21)29-23-13-8-15-26(23)17-19-9-5-4-6-10-19/h4-7,9-12,23H,8,13-18H2,1-3H3.
What are the key properties of tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91462677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).