2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid

C22H27NO4 — CID 155915234

IUPAC2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2C[C@@H](c3ccccc3)O[C@@H](C(C)C)C2)cc1C(=O)O
InChIInChI=1S/C22H27NO4/c1-15(2)20-13-23(14-21(27-20)17-7-5-4-6-8-17)12-16-9-10-19(26-3)18(11-16)22(24)25/h4-11,15,20-21H,12-14H2,1-3H3,(H,24,25)/t20-,21+/m1/s1
InChIKeyLXWIOZXKTWORLS-RTWAWAEBSA-N
MW369.46 g/mol
LogP3.99
Rot. Bonds6

About 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid

2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid (PubChem CID 155915234) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid
PubChem CID155915234
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2C[C@@H](c3ccccc3)O[C@@H](C(C)C)C2)cc1C(=O)O
InChIInChI=1S/C22H27NO4/c1-15(2)20-13-23(14-21(27-20)17-7-5-4-6-8-17)12-16-9-10-19(26-3)18(11-16)22(24)25/h4-11,15,20-21H,12-14H2,1-3H3,(H,24,25)/t20-,21+/m1/s1
InChIKeyLXWIOZXKTWORLS-RTWAWAEBSA-N
XLogP3.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

(2R,6S)-2-phenyl-6-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 155910827
methyl 5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]furan-2-carboxylate
CID 155509189
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 91836844
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
(2R,6S)-4-(1H-imidazol-2-ylmethyl)-2-phenyl-6-propan-2-ylmorpholine
CID 134708049

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid (CID 155915234) is 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid is COc1ccc(CN2C[C@@H](c3ccccc3)O[C@@H](C(C)C)C2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid?
The InChIKey is LXWIOZXKTWORLS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(2)20-13-23(14-21(27-20)17-7-5-4-6-8-17)12-16-9-10-19(26-3)18(11-16)22(24)25/h4-11,15,20-21H,12-14H2,1-3H3,(H,24,25)/t20-,21+/m1/s1.
What are the key properties of 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid?
2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 155915234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).