tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H30N2O2 — CID 107255117

IUPACtert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(CC)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H30N2O2/c1-6-15(7-2)20-17-10-8-9-14-11-12-21(13-16(14)17)18(22)23-19(3,4)5/h8-10,15,20H,6-7,11-13H2,1-5H3
InChIKeyVDLLUDLIYSHSRS-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 107255117) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID107255117
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(CC)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H30N2O2/c1-6-15(7-2)20-17-10-8-9-14-11-12-21(13-16(14)17)18(22)23-19(3,4)5/h8-10,15,20H,6-7,11-13H2,1-5H3
InChIKeyVDLLUDLIYSHSRS-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114080102
tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169225096
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 8-azido-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150502079
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 107255117) is tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC(CC)Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VDLLUDLIYSHSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-6-15(7-2)20-17-10-8-9-14-11-12-21(13-16(14)17)18(22)23-19(3,4)5/h8-10,15,20H,6-7,11-13H2,1-5H3.
What are the key properties of tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 107255117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).