methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate

C15H20N2O6 — CID 19698358

IUPACmethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CNC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-9-10-5-6-12(17(20)21)11(7-10)8-13(18)22-4/h5-7H,8-9H2,1-4H3,(H,16,19)
InChIKeyXBWNEYDREUWCSO-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate

methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate (PubChem CID 19698358) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
PubChem CID19698358
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namemethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CNC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-9-10-5-6-12(17(20)21)11(7-10)8-13(18)22-4/h5-7H,8-9H2,1-4H3,(H,16,19)
InChIKeyXBWNEYDREUWCSO-UHFFFAOYSA-N
XLogP2.34
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.34
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 N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate
CID 86639286
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate
CID 172602571
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate (CID 19698358) is methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate is COC(=O)Cc1cc(CNC(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate?
The InChIKey is XBWNEYDREUWCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-9-10-5-6-12(17(20)21)11(7-10)8-13(18)22-4/h5-7H,8-9H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate?
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate has a molecular weight of 324.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate is sourced from PubChem (CID 19698358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).