methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate

C13H16N2O6 — CID 3102542

IUPACmethyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-20-12(16)3-2-8-14-13(17)21-9-10-4-6-11(7-5-10)15(18)19/h4-7H,2-3,8-9H2,1H3,(H,14,17)
InChIKeyPXQSIKZFNZUYGN-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.77
Rot. Bonds7

About methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate

methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate (PubChem CID 3102542) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate
PubChem CID3102542
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-20-12(16)3-2-8-14-13(17)21-9-10-4-6-11(7-5-10)15(18)19/h4-7H,2-3,8-9H2,1H3,(H,14,17)
InChIKeyPXQSIKZFNZUYGN-UHFFFAOYSA-N
XLogP1.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate (CID 3102542) is methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate is COC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate?
The InChIKey is PXQSIKZFNZUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-12(16)3-2-8-14-13(17)21-9-10-4-6-11(7-5-10)15(18)19/h4-7H,2-3,8-9H2,1H3,(H,14,17).
What are the key properties of methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate?
methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate has a molecular weight of 296.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-nitrophenyl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 3102542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).