(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid

C20H19N3O4 — CID 167833350

IUPAC(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid
SMILESC[C@H]1COC[C@@H](C(=O)O)N1C(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C20H19N3O4/c1-13-10-27-11-18(20(25)26)23(13)19(24)14-6-8-15(9-7-14)22-12-21-16-4-2-3-5-17(16)22/h2-9,12-13,18H,10-11H2,1H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyHMPAYRLDWARQQL-UGSOOPFHSA-N
MW365.39 g/mol
LogP2.34
Rot. Bonds3

About (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid

(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid (PubChem CID 167833350) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid
PubChem CID167833350
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid
SMILESC[C@H]1COC[C@@H](C(=O)O)N1C(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C20H19N3O4/c1-13-10-27-11-18(20(25)26)23(13)19(24)14-6-8-15(9-7-14)22-12-21-16-4-2-3-5-17(16)22/h2-9,12-13,18H,10-11H2,1H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyHMPAYRLDWARQQL-UGSOOPFHSA-N
XLogP2.34
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid?
The IUPAC name of (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid (CID 167833350) is (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid is C[C@H]1COC[C@@H](C(=O)O)N1C(=O)c1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid?
The InChIKey is HMPAYRLDWARQQL-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-10-27-11-18(20(25)26)23(13)19(24)14-6-8-15(9-7-14)22-12-21-16-4-2-3-5-17(16)22/h2-9,12-13,18H,10-11H2,1H3,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid?
(3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-[4-(benzimidazol-1-yl)benzoyl]-5-methylmorpholine-3-carboxylic acid is sourced from PubChem (CID 167833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).