tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate

C14H20N2O5 — CID 170637976

IUPACtert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O5/c1-8-10(15-13(17)21-14(3,4)5)7-11(20-6)9(2)12(8)16(18)19/h7H,1-6H3,(H,15,17)
InChIKeyRVJLETSQRDLYPV-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate

tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate (PubChem CID 170637976) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
PubChem CID170637976
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nametert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O5/c1-8-10(15-13(17)21-14(3,4)5)7-11(20-6)9(2)12(8)16(18)19/h7H,1-6H3,(H,15,17)
InChIKeyRVJLETSQRDLYPV-UHFFFAOYSA-N
XLogP3.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
CID 11036117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate (CID 170637976) is tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate is COc1cc(NC(=O)OC(C)(C)C)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate?
The InChIKey is RVJLETSQRDLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8-10(15-13(17)21-14(3,4)5)7-11(20-6)9(2)12(8)16(18)19/h7H,1-6H3,(H,15,17).
What are the key properties of tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate?
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate has a molecular weight of 296.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate is sourced from PubChem (CID 170637976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).