methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate

C14H14Cl2INO3 — CID 78919362

IUPACmethyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C14H14Cl2INO3/c1-21-14(20)8-3-2-4-18(7-8)13(19)10-5-9(15)6-11(16)12(10)17/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyRUKRMCLWLMNUKN-QMMMGPOBSA-N
MW442.08 g/mol
LogP3.62
Rot. Bonds2

About methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate (PubChem CID 78919362) has the molecular formula C14H14Cl2INO3 and a molecular weight of 442.08 g/mol. Its IUPAC name is methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
PubChem CID78919362
Molecular FormulaC14H14Cl2INO3
Molecular Weight442.08 g/mol
Exact Mass440.94
IUPAC Namemethyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C14H14Cl2INO3/c1-21-14(20)8-3-2-4-18(7-8)13(19)10-5-9(15)6-11(16)12(10)17/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyRUKRMCLWLMNUKN-QMMMGPOBSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.08
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
methyl (3S)-1-(4-chloro-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 103893902
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627419
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl (3S)-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 103717921
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919544

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate (CID 78919362) is methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1.
What is the InChIKey of methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate?
The InChIKey is RUKRMCLWLMNUKN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14Cl2INO3/c1-21-14(20)8-3-2-4-18(7-8)13(19)10-5-9(15)6-11(16)12(10)17/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate has a molecular weight of 442.08 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).