methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate

C14H18INO3 — CID 59271632

IUPACmethyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](OC)(c2ccc(I)cc2)CN1C
InChIInChI=1S/C14H18INO3/c1-16-9-14(19-3,8-12(16)13(17)18-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyQXMOHGLSWBSXNM-JSGCOSHPSA-N
MW375.21 g/mol
LogP2.01
Rot. Bonds3

About methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate (PubChem CID 59271632) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate
PubChem CID59271632
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Namemethyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@](OC)(c2ccc(I)cc2)CN1C
InChIInChI=1S/C14H18INO3/c1-16-9-14(19-3,8-12(16)13(17)18-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyQXMOHGLSWBSXNM-JSGCOSHPSA-N
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate (CID 59271632) is methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@](OC)(c2ccc(I)cc2)CN1C.
What is the InChIKey of methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate?
The InChIKey is QXMOHGLSWBSXNM-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18INO3/c1-16-9-14(19-3,8-12(16)13(17)18-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate has a molecular weight of 375.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-iodophenyl)-4-methoxy-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59271632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).