tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate

C16H20N2O6 — CID 170491352

IUPACtert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-7-5-4-6-11-8-12(10-19)14(20)13(9-11)18(22)23/h4,6,8-10,20H,5,7H2,1-3H3,(H,17,21)
InChIKeySZCQZJWPAOPBAS-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170491352) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
PubChem CID170491352
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nametert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-7-5-4-6-11-8-12(10-19)14(20)13(9-11)18(22)23/h4,6,8-10,20H,5,7H2,1-3H3,(H,17,21)
InChIKeySZCQZJWPAOPBAS-UHFFFAOYSA-N
XLogP3.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491368
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
CID 170798796
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491307
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate (CID 170491352) is tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is SZCQZJWPAOPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-7-5-4-6-11-8-12(10-19)14(20)13(9-11)18(22)23/h4,6,8-10,20H,5,7H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 336.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).