tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C20H32N2O6 — CID 145443952

IUPACtert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.Cc1cc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O6.C2H6/c1-11-9-12(2)14(13(10-11)20(23)24)19(15(21)25-17(3,4)5)16(22)26-18(6,7)8;1-2/h9-10H,1-8H3;1-2H3
InChIKeyRWMODZBLLLJRTC-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.91
Rot. Bonds2

About tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 145443952) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID145443952
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nametert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.Cc1cc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O6.C2H6/c1-11-9-12(2)14(13(10-11)20(23)24)19(15(21)25-17(3,4)5)16(22)26-18(6,7)8;1-2/h9-10H,1-8H3;1-2H3
InChIKeyRWMODZBLLLJRTC-UHFFFAOYSA-N
XLogP5.91
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 160943695
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 139533317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 145443952) is tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.Cc1cc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is RWMODZBLLLJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6.C2H6/c1-11-9-12(2)14(13(10-11)20(23)24)19(15(21)25-17(3,4)5)16(22)26-18(6,7)8;1-2/h9-10H,1-8H3;1-2H3.
What are the key properties of tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 396.48 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 145443952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).