methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate

C14H16INO4 — CID 1226630

IUPACmethyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C14H16INO4/c1-19-12-6-5-9(8-10(12)15)13(17)16-7-3-4-11(16)14(18)20-2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1
InChIKeyVNZNRPRFNKDVCJ-LLVKDONJSA-N
MW389.19 g/mol
LogP2.08
Rot. Bonds3

About methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate

methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 1226630) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID1226630
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Namemethyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C14H16INO4/c1-19-12-6-5-9(8-10(12)15)13(17)16-7-3-4-11(16)14(18)20-2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1
InChIKeyVNZNRPRFNKDVCJ-LLVKDONJSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.08
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-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl (2R)-1-(3-methoxy-4-methylbenzoyl)azetidine-2-carboxylate
CID 68682554
methyl 1-[4-(1-acetylpiperidin-4-yl)oxy-3-methoxybenzoyl]piperidine-2-carboxylate
CID 24790521
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl 1-(quinoline-6-carbonyl)pyrrolidine-2-carboxylate
CID 62298741
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 1226630) is methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is VNZNRPRFNKDVCJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16INO4/c1-19-12-6-5-9(8-10(12)15)13(17)16-7-3-4-11(16)14(18)20-2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 389.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 1226630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).