methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate

C14H18N2O7 — CID 139995177

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7/c1-14(2,3)23-13(18)15-10-6-5-9(7-11(10)16(19)20)22-8-12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18)
InChIKeyOGGYKNDUVVRCHI-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate (PubChem CID 139995177) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
PubChem CID139995177
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7/c1-14(2,3)23-13(18)15-10-6-5-9(7-11(10)16(19)20)22-8-12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18)
InChIKeyOGGYKNDUVVRCHI-UHFFFAOYSA-N
XLogP2.49
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate
CID 90755901
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-[3-[2-(4-methoxy-2-nitroanilino)-2-oxoethoxy]phenyl]-2,2-dimethylpropanamide
CID 18870365

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate (CID 139995177) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate is COC(=O)COc1ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate?
The InChIKey is OGGYKNDUVVRCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-14(2,3)23-13(18)15-10-6-5-9(7-11(10)16(19)20)22-8-12(17)21-4/h5-7H,8H2,1-4H3,(H,15,18).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate has a molecular weight of 326.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate is sourced from PubChem (CID 139995177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).