(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C13H17IN2O2 — CID 112750869

IUPAC(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(N)c(I)c2)C1
InChIInChI=1S/C13H17IN2O2/c1-18-8-9-4-5-16(7-9)13(17)10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyLFSSKMJOCKQIRE-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.98
Rot. Bonds3

About (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112750869) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112750869
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(N)c(I)c2)C1
InChIInChI=1S/C13H17IN2O2/c1-18-8-9-4-5-16(7-9)13(17)10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyLFSSKMJOCKQIRE-UHFFFAOYSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(3-amino-4-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585621
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461
2-fluoro-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64723144
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
(4-amino-3-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796729
(3-amino-2,6-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79772761
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350
(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570122
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
(5-amino-2,4-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64568795

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 112750869) is (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(N)c(I)c2)C1.
What is the InChIKey of (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LFSSKMJOCKQIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-18-8-9-4-5-16(7-9)13(17)10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8,15H2,1H3.
What are the key properties of (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 360.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112750869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).