tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H20N2O5 — CID 118507531

IUPACtert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O5/c1-10(19)14-8-12-7-13(18(21)22)6-5-11(12)9-17(14)15(20)23-16(2,3)4/h5-7,14H,8-9H2,1-4H3/t14-/m0/s1
InChIKeyAKQDYGLRZXSARG-AWEZNQCLSA-N
MW320.35 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118507531) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118507531
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nametert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O5/c1-10(19)14-8-12-7-13(18(21)22)6-5-11(12)9-17(14)15(20)23-16(2,3)4/h5-7,14H,8-9H2,1-4H3/t14-/m0/s1
InChIKeyAKQDYGLRZXSARG-AWEZNQCLSA-N
XLogP2.85
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20673214
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118507531) is tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AKQDYGLRZXSARG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(19)14-8-12-7-13(18(21)22)6-5-11(12)9-17(14)15(20)23-16(2,3)4/h5-7,14H,8-9H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118507531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).