methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate

C14H18N2O6 — CID 66643062

IUPACmethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
SMILESCOC(=O)c1c(CNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15-8-9-6-5-7-10(16(19)20)11(9)12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18)
InChIKeyOCNLNGWFKAZVFO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate (PubChem CID 66643062) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
PubChem CID66643062
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
SMILESCOC(=O)c1c(CNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15-8-9-6-5-7-10(16(19)20)11(9)12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18)
InChIKeyOCNLNGWFKAZVFO-UHFFFAOYSA-N
XLogP2.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
methyl 2-nitro-6-[(2-phenylhydrazinyl)methyl]benzoate
CID 169386668
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
CID 101043021
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
CID 113256670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The IUPAC name of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate (CID 66643062) is methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate.
What is the SMILES notation for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The canonical SMILES for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate is COC(=O)c1c(CNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The InChIKey is OCNLNGWFKAZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(2,3)22-13(18)15-8-9-6-5-7-10(16(19)20)11(9)12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18).
What are the key properties of methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate is sourced from PubChem (CID 66643062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).