tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C16H19N3O5 — CID 12033944

IUPACtert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)13-9-11(14(20)18-17-13)8-10-4-6-12(7-5-10)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyUNHULLNZFZZVIT-LLVKDONJSA-N
MW333.34 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 12033944) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID12033944
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nametert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)13-9-11(14(20)18-17-13)8-10-4-6-12(7-5-10)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKeyUNHULLNZFZZVIT-LLVKDONJSA-N
XLogP1.97
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 87571702
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
CID 59622840
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795711
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 12033944) is tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC(C)(C)OC(=O)C1=NNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is UNHULLNZFZZVIT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-16(2,3)24-15(21)13-9-11(14(20)18-17-13)8-10-4-6-12(7-5-10)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t11-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 12033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).