ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate

C15H18INO3 — CID 1345981

IUPACethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2I)C1
InChIInChI=1S/C15H18INO3/c1-2-20-15(19)11-6-5-9-17(10-11)14(18)12-7-3-4-8-13(12)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyIJBXXZJRKLXBFF-NSHDSACASA-N
MW387.22 g/mol
LogP2.71
Rot. Bonds3

About ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate (PubChem CID 1345981) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
PubChem CID1345981
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Nameethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2I)C1
InChIInChI=1S/C15H18INO3/c1-2-20-15(19)11-6-5-9-17(10-11)14(18)12-7-3-4-8-13(12)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyIJBXXZJRKLXBFF-NSHDSACASA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate (CID 1345981) is ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2I)C1.
What is the InChIKey of ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate?
The InChIKey is IJBXXZJRKLXBFF-NSHDSACASA-N. The full InChI is InChI=1S/C15H18INO3/c1-2-20-15(19)11-6-5-9-17(10-11)14(18)12-7-3-4-8-13(12)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 1345981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).