4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid

C14H18N2O5 — CID 66266882

IUPAC4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(10-4-3-5-11(6-10)16(19)20)15(2)13-8-21-7-12(13)14(17)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18)
InChIKeyJSIAARDWOWILBP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.69
Rot. Bonds5

About 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid

4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid (PubChem CID 66266882) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
PubChem CID66266882
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(10-4-3-5-11(6-10)16(19)20)15(2)13-8-21-7-12(13)14(17)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18)
InChIKeyJSIAARDWOWILBP-UHFFFAOYSA-N
XLogP1.69
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.69
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-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 40558460
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55482234
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid (CID 66266882) is 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid is CC(c1cccc([N+](=O)[O-])c1)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid?
The InChIKey is JSIAARDWOWILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(10-4-3-5-11(6-10)16(19)20)15(2)13-8-21-7-12(13)14(17)18/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid?
4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66266882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).