2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid

C12H12INO3 — CID 64605804

IUPAC2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cccc(I)c2)C1
InChIInChI=1S/C12H12INO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyADRRSFXRGOOVQD-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.84
Rot. Bonds3

About 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid

2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64605804) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
PubChem CID64605804
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cccc(I)c2)C1
InChIInChI=1S/C12H12INO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyADRRSFXRGOOVQD-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
(3-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371264
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64603312
2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid (CID 64605804) is 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cccc(I)c2)C1.
What is the InChIKey of 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is ADRRSFXRGOOVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16).
What are the key properties of 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid?
2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 345.14 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).