2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid

C18H23N3O6 — CID 119214959

IUPAC2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C18H23N3O6/c22-16(23)12-18(5-9-27-10-6-18)19-17(24)13-3-4-14(15(11-13)21(25)26)20-7-1-2-8-20/h3-4,11H,1-2,5-10,12H2,(H,19,24)(H,22,23)
InChIKeyJJJJPUJSMQGMHM-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid

2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214959) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID119214959
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C18H23N3O6/c22-16(23)12-18(5-9-27-10-6-18)19-17(24)13-3-4-14(15(11-13)21(25)26)20-7-1-2-8-20/h3-4,11H,1-2,5-10,12H2,(H,19,24)(H,22,23)
InChIKeyJJJJPUJSMQGMHM-UHFFFAOYSA-N
XLogP1.95
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 71909801
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid (CID 119214959) is 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCOCC1.
What is the InChIKey of 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is JJJJPUJSMQGMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c22-16(23)12-18(5-9-27-10-6-18)19-17(24)13-3-4-14(15(11-13)21(25)26)20-7-1-2-8-20/h3-4,11H,1-2,5-10,12H2,(H,19,24)(H,22,23).
What are the key properties of 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).