methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate

C11H16INO4 — CID 138475409

IUPACmethyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)CN(I)CCC1=O
InChIInChI=1S/C11H16INO4/c1-8(14)3-5-11(10(16)17-2)7-13(12)6-4-9(11)15/h3-7H2,1-2H3/t11-/m0/s1
InChIKeyPYJCOGWHHAPRHP-NSHDSACASA-N
MW353.16 g/mol
LogP1.14
Rot. Bonds4

About methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate

methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate (PubChem CID 138475409) has the molecular formula C11H16INO4 and a molecular weight of 353.16 g/mol. Its IUPAC name is methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
PubChem CID138475409
Molecular FormulaC11H16INO4
Molecular Weight353.16 g/mol
Exact Mass353.01
IUPAC Namemethyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(CCC(C)=O)CN(I)CCC1=O
InChIInChI=1S/C11H16INO4/c1-8(14)3-5-11(10(16)17-2)7-13(12)6-4-9(11)15/h3-7H2,1-2H3/t11-/m0/s1
InChIKeyPYJCOGWHHAPRHP-NSHDSACASA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate (CID 138475409) is methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate is COC(=O)[C@@]1(CCC(C)=O)CN(I)CCC1=O.
What is the InChIKey of methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
The InChIKey is PYJCOGWHHAPRHP-NSHDSACASA-N. The full InChI is InChI=1S/C11H16INO4/c1-8(14)3-5-11(10(16)17-2)7-13(12)6-4-9(11)15/h3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate?
methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate has a molecular weight of 353.16 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate is sourced from PubChem (CID 138475409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).