tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H29N3O6 — CID 174385580

IUPACtert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6/c1-20(2,3)29-18(25)15-8-7-14(16(22)17(15)24(27)28)13-9-11-23(12-10-13)19(26)30-21(4,5)6/h7-9H,10-12,22H2,1-6H3
InChIKeyIFPIVDGXAPUBTF-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 174385580) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID174385580
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6/c1-20(2,3)29-18(25)15-8-7-14(16(22)17(15)24(27)28)13-9-11-23(12-10-13)19(26)30-21(4,5)6/h7-9H,10-12,22H2,1-6H3
InChIKeyIFPIVDGXAPUBTF-UHFFFAOYSA-N
XLogP4.16
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122648732
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166173843
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 174385580) is tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(N)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IFPIVDGXAPUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-20(2,3)29-18(25)15-8-7-14(16(22)17(15)24(27)28)13-9-11-23(12-10-13)19(26)30-21(4,5)6/h7-9H,10-12,22H2,1-6H3.
What are the key properties of tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 174385580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).