tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H26N2O7 — CID 118034251

IUPACtert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)13-8-7-12(9-10-21)11-14(13)20(24)25/h7-8,11,21H,9-10H2,1-6H3
InChIKeyVWOLOZMVBTWLSE-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118034251) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118034251
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Nametert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)13-8-7-12(9-10-21)11-14(13)20(24)25/h7-8,11,21H,9-10H2,1-6H3
InChIKeyVWOLOZMVBTWLSE-UHFFFAOYSA-N
XLogP3.81
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 131869187
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
CID 70074986
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
CID 160578093
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118034251) is tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CCO)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VWOLOZMVBTWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-17(2,3)26-15(22)19(16(23)27-18(4,5)6)13-8-7-12(9-10-21)11-14(13)20(24)25/h7-8,11,21H,9-10H2,1-6H3.
What are the key properties of tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 382.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118034251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).