4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid

C20H21NO3 — CID 119187124

IUPAC4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)C1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-14-13-21(19(14)16-5-3-2-4-6-16)18(22)12-9-15-7-10-17(11-8-15)20(23)24/h2-8,10-11,14,19H,9,12-13H2,1H3,(H,23,24)
InChIKeyROXAVJWUOXIYAS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.54
Rot. Bonds5

About 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid

4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 119187124) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID119187124
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)C1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-14-13-21(19(14)16-5-3-2-4-6-16)18(22)12-9-15-7-10-17(11-8-15)20(23)24/h2-8,10-11,14,19H,9,12-13H2,1H3,(H,23,24)
InChIKeyROXAVJWUOXIYAS-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
CID 124693867
4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119184332
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2-phenylazetidin-1-yl)propan-1-one
CID 146089571
4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 139014012
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
3-phenyl-1-(2-phenylazetidin-1-yl)propan-1-one
CID 47034527
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
(2R,3S)-N-(cyclopropylmethyl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 99774852

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid (CID 119187124) is 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid is CC1CN(C(=O)CCc2ccc(C(=O)O)cc2)C1c1ccccc1.
What is the InChIKey of 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is ROXAVJWUOXIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-13-21(19(14)16-5-3-2-4-6-16)18(22)12-9-15-7-10-17(11-8-15)20(23)24/h2-8,10-11,14,19H,9,12-13H2,1H3,(H,23,24).
What are the key properties of 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119187124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).