1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H16ClN3O5 — CID 122006104

IUPAC1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H16ClN3O5/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-6-10(18(22)23)2-3-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyIVIFLFJVWUJKNJ-UHFFFAOYSA-N
MW341.75 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122006104) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122006104
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Name1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H16ClN3O5/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-6-10(18(22)23)2-3-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyIVIFLFJVWUJKNJ-UHFFFAOYSA-N
XLogP2.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103992089
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
[1-[(2-chloro-5-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62521499

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122006104) is 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IVIFLFJVWUJKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-6-10(18(22)23)2-3-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).