tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate

C17H26N2O8 — CID 156778145

IUPACtert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
SMILESCOCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OCCOC
InChIInChI=1S/C17H26N2O8/c1-17(2,3)27-16(20)18-12-10-14(25-8-6-23-4)15(26-9-7-24-5)11-13(12)19(21)22/h10-11H,6-9H2,1-5H3,(H,18,20)
InChIKeyXPAACMUKMRUQME-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.99
Rot. Bonds10

About tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate

tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate (PubChem CID 156778145) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
PubChem CID156778145
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Nametert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
SMILESCOCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OCCOC
InChIInChI=1S/C17H26N2O8/c1-17(2,3)27-16(20)18-12-10-14(25-8-6-23-4)15(26-9-7-24-5)11-13(12)19(21)22/h10-11H,6-9H2,1-5H3,(H,18,20)
InChIKeyXPAACMUKMRUQME-UHFFFAOYSA-N
XLogP2.99
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate (CID 156778145) is tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate is COCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OCCOC.
What is the InChIKey of tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The InChIKey is XPAACMUKMRUQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-17(2,3)27-16(20)18-12-10-14(25-8-6-23-4)15(26-9-7-24-5)11-13(12)19(21)22/h10-11H,6-9H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate?
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate has a molecular weight of 386.40 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate is sourced from PubChem (CID 156778145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).