tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H28N2O2 — CID 107251517

IUPACtert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CC(Nc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H28N2O2/c1-13-10-15(11-13)20-17-7-5-6-14-12-21(9-8-16(14)17)18(22)23-19(2,3)4/h5-7,13,15,20H,8-12H2,1-4H3
InChIKeySCIYKGFEINSMNP-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 107251517) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID107251517
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CC(Nc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H28N2O2/c1-13-10-15(11-13)20-17-7-5-6-14-12-21(9-8-16(14)17)18(22)23-19(2,3)4/h5-7,13,15,20H,8-12H2,1-4H3
InChIKeySCIYKGFEINSMNP-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
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-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114080102
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59585496
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 142592206
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 107251517) is tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CC(Nc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SCIYKGFEINSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-10-15(11-13)20-17-7-5-6-14-12-21(9-8-16(14)17)18(22)23-19(2,3)4/h5-7,13,15,20H,8-12H2,1-4H3.
What are the key properties of tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 107251517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).