tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate

C17H26N2O5 — CID 174705247

IUPACtert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
SMILESCCC(C)COc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O5/c1-7-12(2)11-23-13-8-9-14(19(21)22)15(10-13)18(6)16(20)24-17(3,4)5/h8-10,12H,7,11H2,1-6H3
InChIKeyXFLRTTYIBAMCIN-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate

tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate (PubChem CID 174705247) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
PubChem CID174705247
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
SMILESCCC(C)COc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O5/c1-7-12(2)11-23-13-8-9-14(19(21)22)15(10-13)18(6)16(20)24-17(3,4)5/h8-10,12H,7,11H2,1-6H3
InChIKeyXFLRTTYIBAMCIN-UHFFFAOYSA-N
XLogP4.39
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
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'}

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Related Compounds

tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate (CID 174705247) is tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate is CCC(C)COc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate?
The InChIKey is XFLRTTYIBAMCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-7-12(2)11-23-13-8-9-14(19(21)22)15(10-13)18(6)16(20)24-17(3,4)5/h8-10,12H,7,11H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate?
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate has a molecular weight of 338.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate is sourced from PubChem (CID 174705247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).