1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C16H19N3O6 — CID 120533899

IUPAC1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)C1
InChIInChI=1S/C16H19N3O6/c20-15(18-5-4-11(10-18)16(21)22)12-2-1-3-13(19(23)24)14(12)17-6-8-25-9-7-17/h1-3,11H,4-10H2,(H,21,22)
InChIKeyZGKGBWRYBPSDOJ-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.98
Rot. Bonds4

About 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120533899) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120533899
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)C1
InChIInChI=1S/C16H19N3O6/c20-15(18-5-4-11(10-18)16(21)22)12-2-1-3-13(19(23)24)14(12)17-6-8-25-9-7-17/h1-3,11H,4-10H2,(H,21,22)
InChIKeyZGKGBWRYBPSDOJ-UHFFFAOYSA-N
XLogP0.98
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
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'}

Analyze 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 120533899) is 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)C1.
What is the InChIKey of 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGKGBWRYBPSDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c20-15(18-5-4-11(10-18)16(21)22)12-2-1-3-13(19(23)24)14(12)17-6-8-25-9-7-17/h1-3,11H,4-10H2,(H,21,22).
What are the key properties of 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).