1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H21N3O5 — CID 122003141

IUPAC1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H21N3O5/c20-15(21)13-8-10-18(11-13)16(22)17-9-2-1-3-12-4-6-14(7-5-12)19(23)24/h4-7,13H,1-3,8-11H2,(H,17,22)(H,20,21)
InChIKeyUVCANZVECUHZMM-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.03
Rot. Bonds7

About 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122003141) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122003141
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H21N3O5/c20-15(21)13-8-10-18(11-13)16(22)17-9-2-1-3-12-4-6-14(7-5-12)19(23)24/h4-7,13H,1-3,8-11H2,(H,17,22)(H,20,21)
InChIKeyUVCANZVECUHZMM-UHFFFAOYSA-N
XLogP2.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
1-(5-phenylpentylcarbamoyl)piperidine-4-carboxylic acid
CID 122000468
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122003141) is 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UVCANZVECUHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c20-15(21)13-8-10-18(11-13)16(22)17-9-2-1-3-12-4-6-14(7-5-12)19(23)24/h4-7,13H,1-3,8-11H2,(H,17,22)(H,20,21).
What are the key properties of 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).