3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid

C15H17ClINO3 — CID 103219048

IUPAC3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C15H17ClINO3/c16-12-8-11(4-5-13(12)17)15(21)18-7-1-2-10(9-18)3-6-14(19)20/h4-5,8,10H,1-3,6-7,9H2,(H,19,20)
InChIKeyVZSCDTIOBGQSCR-UHFFFAOYSA-N
MW421.66 g/mol
LogP3.66
Rot. Bonds4

About 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid

3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 103219048) has the molecular formula C15H17ClINO3 and a molecular weight of 421.66 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
PubChem CID103219048
Molecular FormulaC15H17ClINO3
Molecular Weight421.66 g/mol
Exact Mass420.99
IUPAC Name3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C15H17ClINO3/c16-12-8-11(4-5-13(12)17)15(21)18-7-1-2-10(9-18)3-6-14(19)20/h4-5,8,10H,1-3,6-7,9H2,(H,19,20)
InChIKeyVZSCDTIOBGQSCR-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 138056724
(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 103805724
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(3-chloro-4-hydroxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371633
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
3-[(3S)-1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124697707

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid (CID 103219048) is 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is VZSCDTIOBGQSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClINO3/c16-12-8-11(4-5-13(12)17)15(21)18-7-1-2-10(9-18)3-6-14(19)20/h4-5,8,10H,1-3,6-7,9H2,(H,19,20).
What are the key properties of 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid?
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 421.66 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 103219048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).