tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate

C23H26N2O5 — CID 102431953

IUPACtert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N2O5/c1-22(2,3)30-21(26)24-19-12-10-17(11-13-19)14-15-23(4,5)29-16-18-8-6-7-9-20(18)25(27)28/h6-13H,16H2,1-5H3,(H,24,26)
InChIKeyTWFRJLMHLJRVHN-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate

tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate (PubChem CID 102431953) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate
PubChem CID102431953
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nametert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N2O5/c1-22(2,3)30-21(26)24-19-12-10-17(11-13-19)14-15-23(4,5)29-16-18-8-6-7-9-20(18)25(27)28/h6-13H,16H2,1-5H3,(H,24,26)
InChIKeyTWFRJLMHLJRVHN-UHFFFAOYSA-N
XLogP5.29
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol
CID 102431951
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
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tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
CID 132556756
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2-nitrophenyl)methyl carbamate
CID 21490181
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate (CID 102431953) is tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate?
The InChIKey is TWFRJLMHLJRVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-22(2,3)30-21(26)24-19-12-10-17(11-13-19)14-15-23(4,5)29-16-18-8-6-7-9-20(18)25(27)28/h6-13H,16H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate?
tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate has a molecular weight of 410.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate is sourced from PubChem (CID 102431953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).