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

C19H29N3O3 — CID 114276682

IUPACtert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC1CCN(c2ccc(N)c3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-10-8-14-15(12-22)16(20)5-6-17(14)21-9-7-13(11-21)24-4/h5-6,13H,7-12,20H2,1-4H3
InChIKeyZPEZLCBNMYHFPZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114276682) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114276682
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC1CCN(c2ccc(N)c3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-10-8-14-15(12-22)16(20)5-6-17(14)21-9-7-13(11-21)24-4/h5-6,13H,7-12,20H2,1-4H3
InChIKeyZPEZLCBNMYHFPZ-UHFFFAOYSA-N
XLogP2.79
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276683
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 103530522
tert-butyl 8-amino-5-(2-ethylbutylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276681
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 7-cyclopropyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 162400665
tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 130454511
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114276682) is tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC1CCN(c2ccc(N)c3c2CCN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZPEZLCBNMYHFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-10-8-14-15(12-22)16(20)5-6-17(14)21-9-7-13(11-21)24-4/h5-6,13H,7-12,20H2,1-4H3.
What are the key properties of tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).