(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one

C9H13N3O2 — CID 59106715

IUPAC(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one
SMILESCC1CNC(=O)[C@H](Cc2cnc[nH]2)O1
InChIInChI=1S/C9H13N3O2/c1-6-3-11-9(13)8(14-6)2-7-4-10-5-12-7/h4-6,8H,2-3H2,1H3,(H,10,12)(H,11,13)/t6?,8-/m0/s1
InChIKeyWWZJFECTLNRCMG-XDKWHASVSA-N
MW195.22 g/mol
LogP-0.14
Rot. Bonds2

About (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one

(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one (PubChem CID 59106715) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one
PubChem CID59106715
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one
SMILESCC1CNC(=O)[C@H](Cc2cnc[nH]2)O1
InChIInChI=1S/C9H13N3O2/c1-6-3-11-9(13)8(14-6)2-7-4-10-5-12-7/h4-6,8H,2-3H2,1H3,(H,10,12)(H,11,13)/t6?,8-/m0/s1
InChIKeyWWZJFECTLNRCMG-XDKWHASVSA-N
XLogP-0.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-5-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 128195462
3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 128202067
[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 140533193
(2S)-N-[(E)-4-aminobut-2-enyl]-2-methoxy-3-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]propanamide
CID 156899576
N-Acetylhistidine ethyl ester
CID 536656
l-Histidine morpholide dihydrochloride
CID 129869913
(2S)-2-[(2R)-1-aminopropan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoic acid
CID 9837251
(2S)-2-(2-aminoethoxy)-3-(1H-imidazol-5-yl)propanoic acid
CID 10285867
ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 14420427
butan-2-yl (2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 18611373
butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 18611379
2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one
CID 21303376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one?
The IUPAC name of (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one (CID 59106715) is (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one.
What is the SMILES notation for (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one?
The canonical SMILES for (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one is CC1CNC(=O)[C@H](Cc2cnc[nH]2)O1.
What is the InChIKey of (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one?
The InChIKey is WWZJFECTLNRCMG-XDKWHASVSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-3-11-9(13)8(14-6)2-7-4-10-5-12-7/h4-6,8H,2-3H2,1H3,(H,10,12)(H,11,13)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one?
(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one has a molecular weight of 195.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one is sourced from PubChem (CID 59106715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).