ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate

C15H18INO4 — CID 104627941

IUPACethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C15H18INO4/c1-2-21-15(20)12-5-3-4-8-17(12)14(19)10-6-7-11(16)13(18)9-10/h6-7,9,12,18H,2-5,8H2,1H3
InChIKeyJKGCUDPFPCXNBC-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.55
Rot. Bonds3

About ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate

ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate (PubChem CID 104627941) has the molecular formula C15H18INO4 and a molecular weight of 403.22 g/mol. Its IUPAC name is ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
PubChem CID104627941
Molecular FormulaC15H18INO4
Molecular Weight403.22 g/mol
Exact Mass403.03
IUPAC Nameethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C15H18INO4/c1-2-21-15(20)12-5-3-4-8-17(12)14(19)10-6-7-11(16)13(18)9-10/h6-7,9,12,18H,2-5,8H2,1H3
InChIKeyJKGCUDPFPCXNBC-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
CID 52812175
ethyl 1-[4-(2-methylprop-2-enoxy)benzoyl]piperidine-2-carboxylate
CID 46987837
ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 79693514
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
ethyl (2S)-1-(5-fluoro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 124574664
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
ethyl 1-(5-sulfamoylthiophene-3-carbonyl)piperidine-2-carboxylate
CID 122159396
(3-hydroxy-4-iodophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 104629244
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate (CID 104627941) is ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1ccc(I)c(O)c1.
What is the InChIKey of ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate?
The InChIKey is JKGCUDPFPCXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4/c1-2-21-15(20)12-5-3-4-8-17(12)14(19)10-6-7-11(16)13(18)9-10/h6-7,9,12,18H,2-5,8H2,1H3.
What are the key properties of ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate?
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate has a molecular weight of 403.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 104627941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).