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

C19H28N2O3 — CID 20825950

IUPACtert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(Oc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-11-9-16-14(12-21)6-5-7-17(16)23-15-8-10-20(4)13-15/h5-7,15H,8-13H2,1-4H3
InChIKeyZFAUXWYSVCSSHY-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.06
Rot. Bonds2

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

tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 20825950) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID20825950
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCC(Oc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-11-9-16-14(12-21)6-5-7-17(16)23-15-8-10-20(4)13-15/h5-7,15H,8-13H2,1-4H3
InChIKeyZFAUXWYSVCSSHY-UHFFFAOYSA-N
XLogP3.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91462677
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59730065
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 20825950) is tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CCC(Oc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZFAUXWYSVCSSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)21-11-9-16-14(12-21)6-5-7-17(16)23-15-8-10-20(4)13-15/h5-7,15H,8-13H2,1-4H3.
What are the key properties of tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 20825950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).