methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate

C12H14INO3S — CID 78949048

IUPACmethyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C12H14INO3S/c1-17-12(16)8-3-2-4-14(6-8)11(15)9-5-10(13)18-7-9/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyDOCVJEJGXNLHEU-QMMMGPOBSA-N
MW379.22 g/mol
LogP2.38
Rot. Bonds2

About methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate

methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate (PubChem CID 78949048) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
PubChem CID78949048
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Namemethyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C12H14INO3S/c1-17-12(16)8-3-2-4-14(6-8)11(15)9-5-10(13)18-7-9/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyDOCVJEJGXNLHEU-QMMMGPOBSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
(3-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80660863
N-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]acetamide
CID 78948823
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate (CID 78949048) is methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is DOCVJEJGXNLHEU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14INO3S/c1-17-12(16)8-3-2-4-14(6-8)11(15)9-5-10(13)18-7-9/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate?
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 379.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78949048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).