3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid

C18H21N3O4 — CID 122034104

IUPAC3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid
SMILESC[C@H]1OCCN(Cc2cccc(C(=O)O)c2)[C@@H]1c1nc(C2CC2)no1
InChIInChI=1S/C18H21N3O4/c1-11-15(17-19-16(20-25-17)13-5-6-13)21(7-8-24-11)10-12-3-2-4-14(9-12)18(22)23/h2-4,9,11,13,15H,5-8,10H2,1H3,(H,22,23)/t11-,15+/m1/s1
InChIKeyKHAQVKMPVDICBI-ABAIWWIYSA-N
MW343.38 g/mol
LogP2.61
Rot. Bonds5

About 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid

3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid (PubChem CID 122034104) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid
PubChem CID122034104
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid
SMILESC[C@H]1OCCN(Cc2cccc(C(=O)O)c2)[C@@H]1c1nc(C2CC2)no1
InChIInChI=1S/C18H21N3O4/c1-11-15(17-19-16(20-25-17)13-5-6-13)21(7-8-24-11)10-12-3-2-4-14(9-12)18(22)23/h2-4,9,11,13,15H,5-8,10H2,1H3,(H,22,23)/t11-,15+/m1/s1
InChIKeyKHAQVKMPVDICBI-ABAIWWIYSA-N
XLogP2.61
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122032495
(2R,3S)-4-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholine
CID 154757060
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
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3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
CID 122029049

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid (CID 122034104) is 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid is C[C@H]1OCCN(Cc2cccc(C(=O)O)c2)[C@@H]1c1nc(C2CC2)no1.
What is the InChIKey of 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid?
The InChIKey is KHAQVKMPVDICBI-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-15(17-19-16(20-25-17)13-5-6-13)21(7-8-24-11)10-12-3-2-4-14(9-12)18(22)23/h2-4,9,11,13,15H,5-8,10H2,1H3,(H,22,23)/t11-,15+/m1/s1.
What are the key properties of 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid?
3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylmorpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122034104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).