3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid

C18H18ClNO3 — CID 122034855

IUPAC3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H18ClNO3/c19-16-6-4-14(5-7-16)17-12-20(8-9-23-17)11-13-2-1-3-15(10-13)18(21)22/h1-7,10,17H,8-9,11-12H2,(H,21,22)/t17-/m1/s1
InChIKeyGNDZIYQITRPACO-QGZVFWFLSA-N
MW331.80 g/mol
LogP3.61
Rot. Bonds4

About 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid

3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 122034855) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
PubChem CID122034855
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H18ClNO3/c19-16-6-4-14(5-7-16)17-12-20(8-9-23-17)11-13-2-1-3-15(10-13)18(21)22/h1-7,10,17H,8-9,11-12H2,(H,21,22)/t17-/m1/s1
InChIKeyGNDZIYQITRPACO-QGZVFWFLSA-N
XLogP3.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methyl]benzoic acid
CID 122029359
N-[4-(4-benzylmorpholin-2-yl)phenyl]-1,1-diphenylmethanimine
CID 86670013
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
N-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)morpholin-4-yl]acetamide
CID 55827928
3-[[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid
CID 124969004
3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
CID 110416888
4-(4-benzylmorpholin-2-yl)-2-chlorophenol
CID 66654072
2-[4-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]phenoxy]acetamide
CID 95415223
methyl 2-[4-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]phenoxy]acetate
CID 56878101
[4-[(2-phenylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008119
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid (CID 122034855) is 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is GNDZIYQITRPACO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-6-4-14(5-7-16)17-12-20(8-9-23-17)11-13-2-1-3-15(10-13)18(21)22/h1-7,10,17H,8-9,11-12H2,(H,21,22)/t17-/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid?
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122034855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).