ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate

C14H20N2O4 — CID 140568387

IUPACethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-5-20-13(17)15(14(2,3)4)10-11-6-8-12(9-7-11)16(18)19/h6-9H,5,10H2,1-4H3
InChIKeyMKSZEMFJBJKFMT-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.35
Rot. Bonds4

About ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate

ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 140568387) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID140568387
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-5-20-13(17)15(14(2,3)4)10-11-6-8-12(9-7-11)16(18)19/h6-9H,5,10H2,1-4H3
InChIKeyMKSZEMFJBJKFMT-UHFFFAOYSA-N
XLogP3.35
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071
cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
CID 174498668
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane
CID 157285276
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855

Frequently Asked Questions

What is the IUPAC name of ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate (CID 140568387) is ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate is CCOC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is MKSZEMFJBJKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-5-20-13(17)15(14(2,3)4)10-11-6-8-12(9-7-11)16(18)19/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate?
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 280.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 140568387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).