2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H17ClN2O4 — CID 102658865

IUPAC2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O4/c1-14(21-7-12(18)19)8-17(9-14)13(20)16-6-10-3-2-4-11(15)5-10/h2-5H,6-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyHCQMJLPIDWYARF-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.73
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658865) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658865
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O4/c1-14(21-7-12(18)19)8-17(9-14)13(20)16-6-10-3-2-4-11(15)5-10/h2-5H,6-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyHCQMJLPIDWYARF-UHFFFAOYSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658478
2-[3-methyl-1-(2-phenylethylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658501
1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147580
N-benzyl-3-methoxy-3-methylazetidine-1-carboxamide
CID 130941448
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 60708141
N-[(3-chlorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 71969637
N-[(3-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 119061187
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658865) is 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HCQMJLPIDWYARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(21-7-12(18)19)8-17(9-14)13(20)16-6-10-3-2-4-11(15)5-10/h2-5H,6-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 312.75 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).