4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid

C16H21NO4 — CID 124693867

IUPAC4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
SMILESC[C@@H]1CO[C@@H](C)CN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11-10-21-12(2)9-17(11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyUHSCLMPSIRQHCI-NEPJUHHUSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds4

About 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid

4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid (PubChem CID 124693867) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
PubChem CID124693867
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
SMILESC[C@@H]1CO[C@@H](C)CN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11-10-21-12(2)9-17(11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyUHSCLMPSIRQHCI-NEPJUHHUSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
CID 119187124
2-[4-(aminomethyl)phenyl]-1-(2,5-dimethylmorpholin-4-yl)ethanone
CID 55213909
[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 94051516
[(2R,5R)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 94051513
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81196608
1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
CID 94053964
1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-2-methylsulfanylethanone
CID 94053963
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide
CID 43544825
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid (CID 124693867) is 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid is C[C@@H]1CO[C@@H](C)CN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid?
The InChIKey is UHSCLMPSIRQHCI-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-10-21-12(2)9-17(11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid?
4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 124693867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).