tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H27N3O4 — CID 114276683

IUPACtert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N3CC(O)C(O)C3)ccc(N)c2C1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)20-7-6-11-12(8-20)13(19)4-5-14(11)21-9-15(22)16(23)10-21/h4-5,15-16,22-23H,6-10,19H2,1-3H3
InChIKeyPJVLIQCQLHSSNF-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114276683) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114276683
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N3CC(O)C(O)C3)ccc(N)c2C1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)20-7-6-11-12(8-20)13(19)4-5-14(11)21-9-15(22)16(23)10-21/h4-5,15-16,22-23H,6-10,19H2,1-3H3
InChIKeyPJVLIQCQLHSSNF-UHFFFAOYSA-N
XLogP1.10
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276682
tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276681
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
CID 139541552
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-cyclopropyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 162400665
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114276683) is tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(N3CC(O)C(O)C3)ccc(N)c2C1.
What is the InChIKey of tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PJVLIQCQLHSSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)20-7-6-11-12(8-20)13(19)4-5-14(11)21-9-15(22)16(23)10-21/h4-5,15-16,22-23H,6-10,19H2,1-3H3.
What are the key properties of tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).