methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate

C14H18INO2 — CID 10666153

IUPACmethyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIInChI=1S/C14H18INO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyMXCAKGCIGZRYGJ-CHWSQXEVSA-N
MW359.21 g/mol
LogP2.50
Rot. Bonds2

About methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate

methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10666153) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10666153
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Namemethyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIInChI=1S/C14H18INO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyMXCAKGCIGZRYGJ-CHWSQXEVSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate (CID 10666153) is methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate is COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1.
What is the InChIKey of methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is MXCAKGCIGZRYGJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18INO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate?
methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 359.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10666153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).