(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate

C16H20N2O7 — CID 18269497

IUPAC(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCCCOC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-2-3-10-24-15(20)11-25-14(19)8-9-17-16(21)12-4-6-13(7-5-12)18(22)23/h4-7H,2-3,8-11H2,1H3,(H,17,21)
InChIKeyDHMIVEWPJDEFJP-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.60
Rot. Bonds10

About (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate

(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 18269497) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID18269497
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCCCCOC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-2-3-10-24-15(20)11-25-14(19)8-9-17-16(21)12-4-6-13(7-5-12)18(22)23/h4-7H,2-3,8-11H2,1H3,(H,17,21)
InChIKeyDHMIVEWPJDEFJP-UHFFFAOYSA-N
XLogP1.60
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
butyl 3-(furan-3-carbonylamino)propanoate
CID 112727943
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate
CID 91710666
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
butyl N-(4-nitrophenyl)carbamate
CID 522878

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate (CID 18269497) is (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate is CCCCOC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is DHMIVEWPJDEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-2-3-10-24-15(20)11-25-14(19)8-9-17-16(21)12-4-6-13(7-5-12)18(22)23/h4-7H,2-3,8-11H2,1H3,(H,17,21).
What are the key properties of (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate?
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 352.34 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 18269497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).