tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate

C23H30N2O5 — CID 155613187

IUPACtert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26)
InChIKeyJWQBGCHHTGJNTO-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.53
Rot. Bonds10

About tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate

tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate (PubChem CID 155613187) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate
PubChem CID155613187
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26)
InChIKeyJWQBGCHHTGJNTO-UHFFFAOYSA-N
XLogP4.53
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene
CID 158748918
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
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tert-butyl N-[6-(benzylamino)hexyl]carbamate
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benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
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tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
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tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
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tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate (CID 155613187) is tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate?
The InChIKey is JWQBGCHHTGJNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate?
tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate has a molecular weight of 414.50 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate is sourced from PubChem (CID 155613187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).