[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate

C22H23N3O6 — CID 55309508

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N3O6/c1-15(23-20(26)18-5-4-6-19(13-18)25(29)30)22(28)31-14-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,13,15H,2-3,11-12,14H2,1H3,(H,23,26)
InChIKeyMGGWCHAOVUTNEZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.69
Rot. Bonds7

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55309508) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55309508
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N3O6/c1-15(23-20(26)18-5-4-6-19(13-18)25(29)30)22(28)31-14-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,13,15H,2-3,11-12,14H2,1H3,(H,23,26)
InChIKeyMGGWCHAOVUTNEZ-UHFFFAOYSA-N
XLogP2.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.69
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'}

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Related Compounds

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55928329
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
ethyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]piperidine-1-carboxylate
CID 55936203
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55936388
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate (CID 55309508) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is MGGWCHAOVUTNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-15(23-20(26)18-5-4-6-19(13-18)25(29)30)22(28)31-14-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,13,15H,2-3,11-12,14H2,1H3,(H,23,26).
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55309508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).