[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C16H15N3O7 — CID 2418860

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C16H15N3O7/c20-14(17-8-13-5-2-6-25-13)10-26-15(21)9-18-16(22)11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22)
InChIKeySMTDPYJTVGTWRJ-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.78
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 2418860) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID2418860
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C16H15N3O7/c20-14(17-8-13-5-2-6-25-13)10-26-15(21)9-18-16(22)11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22)
InChIKeySMTDPYJTVGTWRJ-UHFFFAOYSA-N
XLogP0.78
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 2418860) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is SMTDPYJTVGTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c20-14(17-8-13-5-2-6-25-13)10-26-15(21)9-18-16(22)11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 361.31 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2418860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).