1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate

C17H22N2O6 — CID 54166996

IUPAC1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
SMILESCCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H22N2O6/c1-5-24-15(20)13-8-10-6-7-11(19(22)23)9-12(10)14(18-13)16(21)25-17(2,3)4/h6-7,9,13-14,18H,5,8H2,1-4H3/t13?,14-/m0/s1
InChIKeyOSISIXVOMWXGDY-KZUDCZAMSA-N
MW350.37 g/mol
LogP2.06
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate (PubChem CID 54166996) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
PubChem CID54166996
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
SMILESCCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H22N2O6/c1-5-24-15(20)13-8-10-6-7-11(19(22)23)9-12(10)14(18-13)16(21)25-17(2,3)4/h6-7,9,13-14,18H,5,8H2,1-4H3/t13?,14-/m0/s1
InChIKeyOSISIXVOMWXGDY-KZUDCZAMSA-N
XLogP2.06
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 13406829
Methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(3-nitrophenyl)acetate
CID 69686449
ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 11731882
6-Nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 129691615
Methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate
CID 132558986
Ethyl 2-(4-amino-3-nitrophenyl)-2-((2-nitrophenyl)amino)acetate
CID 162787868
N-[1(S)-ethoxycarbonyl-2-(4-nitrophenyl)ethyl]-(R)alanine, t-butyl ester
CID 9929091
(S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10727726
(r)-7-Nitro-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10799032
1,2,3,4-Tetrahydro-7-nitro-1-isoquinolineacetic acid methyl ester
CID 11010368
7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
CID 11253025
Ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13406827

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate (CID 54166996) is 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate is CCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2[C@@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
The InChIKey is OSISIXVOMWXGDY-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-5-24-15(20)13-8-10-6-7-11(19(22)23)9-12(10)14(18-13)16(21)25-17(2,3)4/h6-7,9,13-14,18H,5,8H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate is sourced from PubChem (CID 54166996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).