2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid

C21H21N3O5 — CID 70058086

IUPAC2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid
SMILESNN=Cc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C21H21N3O5/c22-23-12-14-3-5-16(6-4-14)21(28)24-11-1-2-18(24)20(27)15-7-9-17(10-8-15)29-13-19(25)26/h3-10,12,18H,1-2,11,13,22H2,(H,25,26)
InChIKeyXSIGNMOXNHFBRZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid

2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid (PubChem CID 70058086) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid
PubChem CID70058086
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid
SMILESNN=Cc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C21H21N3O5/c22-23-12-14-3-5-16(6-4-14)21(28)24-11-1-2-18(24)20(27)15-7-9-17(10-8-15)29-13-19(25)26/h3-10,12,18H,1-2,11,13,22H2,(H,25,26)
InChIKeyXSIGNMOXNHFBRZ-UHFFFAOYSA-N
XLogP1.93
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 71898935
(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 124830013
[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110394976
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenoxy]acetic acid
CID 9012496
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid (CID 70058086) is 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid is NN=Cc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid?
The InChIKey is XSIGNMOXNHFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c22-23-12-14-3-5-16(6-4-14)21(28)24-11-1-2-18(24)20(27)15-7-9-17(10-8-15)29-13-19(25)26/h3-10,12,18H,1-2,11,13,22H2,(H,25,26).
What are the key properties of 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid?
2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 70058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).