4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid

C21H19ClN2O4 — CID 141303529

IUPAC4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(CN3C(=O)c4ccccc4C3=O)ccc2Cl)CC1
InChIInChI=1S/C21H19ClN2O4/c22-18-6-5-13(11-17(18)14-7-9-23(10-8-14)21(27)28)12-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,11,14H,7-10,12H2,(H,27,28)
InChIKeyPEWABTGIKRBXHG-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.99
Rot. Bonds3

About 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid

4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 141303529) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid
PubChem CID141303529
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(CN3C(=O)c4ccccc4C3=O)ccc2Cl)CC1
InChIInChI=1S/C21H19ClN2O4/c22-18-6-5-13(11-17(18)14-7-9-23(10-8-14)21(27)28)12-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,11,14H,7-10,12H2,(H,27,28)
InChIKeyPEWABTGIKRBXHG-UHFFFAOYSA-N
XLogP3.99
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
CID 130303228
4-[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylic acid
CID 130303023
2-cyclopentyl-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetic acid
CID 58136304
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
CID 119562797
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
4-(5-chloro-2-hydroxyphenyl)piperidine-1-carboxylic acid
CID 66905730
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid (CID 141303529) is 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(CN3C(=O)c4ccccc4C3=O)ccc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is PEWABTGIKRBXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-18-6-5-13(11-17(18)14-7-9-23(10-8-14)21(27)28)12-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,11,14H,7-10,12H2,(H,27,28).
What are the key properties of 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid?
4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141303529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).