methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate

C12H13ClINO2 — CID 168515668

IUPACmethyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(I)c1N1CCCC1
InChIInChI=1S/C12H13ClINO2/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyRXBKZKJMDJGHFI-UHFFFAOYSA-N
MW365.60 g/mol
LogP3.33
Rot. Bonds2

About methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate

methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate (PubChem CID 168515668) has the molecular formula C12H13ClINO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
PubChem CID168515668
Molecular FormulaC12H13ClINO2
Molecular Weight365.60 g/mol
Exact Mass364.97
IUPAC Namemethyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(I)c1N1CCCC1
InChIInChI=1S/C12H13ClINO2/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyRXBKZKJMDJGHFI-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
CID 168512470
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
CID 169378101
methyl 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate
CID 71423414
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
2-(azepan-1-yl)-3,5-dichlorobenzoic acid
CID 79687478
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 10681590
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
5-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 3967423
methyl 6-chloro-2-piperidin-1-ylpyridine-3-carboxylate
CID 167159073
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate (CID 168515668) is methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate is COC(=O)c1cc(Cl)cc(I)c1N1CCCC1.
What is the InChIKey of methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate?
The InChIKey is RXBKZKJMDJGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO2/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-2-3-5-15/h6-7H,2-5H2,1H3.
What are the key properties of methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate?
methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate has a molecular weight of 365.60 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-iodo-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168515668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).