2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid

C13H15NO6S — CID 64616409

IUPAC2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H15NO6S/c1-20-13(17)10-2-4-11(5-3-10)21(18,19)14-7-9(8-14)6-12(15)16/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyROAGDAKUXDUSAX-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.57
Rot. Bonds5

About 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid

2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64616409) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64616409
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H15NO6S/c1-20-13(17)10-2-4-11(5-3-10)21(18,19)14-7-9(8-14)6-12(15)16/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyROAGDAKUXDUSAX-UHFFFAOYSA-N
XLogP0.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
2-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618221
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid (CID 64616409) is 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid is COC(=O)c1ccc(S(=O)(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is ROAGDAKUXDUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-20-13(17)10-2-4-11(5-3-10)21(18,19)14-7-9(8-14)6-12(15)16/h2-5,9H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 313.33 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64616409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).