4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid

C14H18N2O5 — CID 66246061

IUPAC4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-15(13-9-21-8-12(13)14(17)18)7-10-4-3-5-11(6-10)16(19)20/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)
InChIKeyAKUTWYAIDVPROZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.52
Rot. Bonds6

About 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid

4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid (PubChem CID 66246061) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
PubChem CID66246061
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-15(13-9-21-8-12(13)14(17)18)7-10-4-3-5-11(6-10)16(19)20/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)
InChIKeyAKUTWYAIDVPROZ-UHFFFAOYSA-N
XLogP1.52
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid (CID 66246061) is 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid is CCN(Cc1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid?
The InChIKey is AKUTWYAIDVPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-15(13-9-21-8-12(13)14(17)18)7-10-4-3-5-11(6-10)16(19)20/h3-6,12-13H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid?
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).