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

C14H18N2O6 — CID 140985884

IUPACtert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15(12(17)21-4)9-10-7-5-6-8-11(10)16(19)20/h5-8H,9H2,1-4H3
InChIKeyCHWDHFIKNRRRFH-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate (PubChem CID 140985884) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
PubChem CID140985884
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nametert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15(12(17)21-4)9-10-7-5-6-8-11(10)16(19)20/h5-8H,9H2,1-4H3
InChIKeyCHWDHFIKNRRRFH-UHFFFAOYSA-N
XLogP3.10
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.10
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

tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
CID 125497353
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
methyl 2-(2-nitrophenyl)acetate
CID 520464
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
CID 11449676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate (CID 140985884) is tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate is COC(=O)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate?
The InChIKey is CHWDHFIKNRRRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15(12(17)21-4)9-10-7-5-6-8-11(10)16(19)20/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate?
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate has a molecular weight of 310.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 140985884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).