1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H20ClN3O5 — CID 119909354

IUPAC1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCCC1C(=O)O.Cl
InChIInChI=1S/C15H19N3O5.ClH/c1-10-4-5-11(18(22)23)9-12(10)16-14(19)6-8-17-7-2-3-13(17)15(20)21;/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,19)(H,20,21);1H
InChIKeyCURXRYZKDPYGHT-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.20
Rot. Bonds6

About 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909354) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909354
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCCC1C(=O)O.Cl
InChIInChI=1S/C15H19N3O5.ClH/c1-10-4-5-11(18(22)23)9-12(10)16-14(19)6-8-17-7-2-3-13(17)15(20)21;/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,19)(H,20,21);1H
InChIKeyCURXRYZKDPYGHT-UHFFFAOYSA-N
XLogP2.20
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910796
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909354) is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCCC1C(=O)O.Cl.
What is the InChIKey of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is CURXRYZKDPYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5.ClH/c1-10-4-5-11(18(22)23)9-12(10)16-14(19)6-8-17-7-2-3-13(17)15(20)21;/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,19)(H,20,21);1H.
What are the key properties of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 357.79 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).