2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H14ClFN2O4 — CID 107368670

IUPAC2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H14ClFN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-8(14)2-9(15)4-10/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyZNPDFFIPDAFCKX-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.19
Rot. Bonds4

About 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 107368670) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID107368670
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H14ClFN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-8(14)2-9(15)4-10/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyZNPDFFIPDAFCKX-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Chloro-2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
CID 122131507
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955394
ethyl N-[(3-chloro-4-fluorophenyl)carbamoyl]glycinate
CID 17383544
Ethyl 2-[(3-chloro-2-fluorophenyl)carbamoylamino]acetate
CID 43384965
Ethyl 2-[(5-chloro-2-fluorophenyl)carbamoylamino]acetate
CID 43385013
2-[2-[(3-Chloro-2-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61329079
2-[2-[(3-Chloro-4-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61329254
2-[2-[(5-Chloro-2-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61329634
2-[2-[(4-Chloro-3-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61468427
2-[2-[(4-Chloro-2-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61470571
4-[(2-Chloro-4-fluorophenyl)carbamoyl]morpholine-2-carboxylic acid
CID 61735442

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 107368670) is 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)Nc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is ZNPDFFIPDAFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-8(14)2-9(15)4-10/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 316.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 107368670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).