methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H24N2O5 — CID 162633244

IUPACmethyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(C(=O)[C@H]3OCC(=O)N(C)[C@@H]3c3ccccc3C)C[C@@H]12
InChIInChI=1S/C20H24N2O5/c1-11-6-4-5-7-12(11)17-18(27-10-15(23)21(17)2)19(24)22-8-13-14(9-22)16(13)20(25)26-3/h4-7,13-14,16-18H,8-10H2,1-3H3/t13-,14+,16?,17-,18+/m1/s1
InChIKeyAOMKGBYIFHEICH-ODLRDIKDSA-N
MW372.42 g/mol
LogP0.77
Rot. Bonds3

About methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 162633244) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID162633244
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(C(=O)[C@H]3OCC(=O)N(C)[C@@H]3c3ccccc3C)C[C@@H]12
InChIInChI=1S/C20H24N2O5/c1-11-6-4-5-7-12(11)17-18(27-10-15(23)21(17)2)19(24)22-8-13-14(9-22)16(13)20(25)26-3/h4-7,13-14,16-18H,8-10H2,1-3H3/t13-,14+,16?,17-,18+/m1/s1
InChIKeyAOMKGBYIFHEICH-ODLRDIKDSA-N
XLogP0.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

2-(4-Benzylpiperidine-1-carbonyl)-4-cyclopropyl-3-phenylmorpholine
CID 124075432
ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786257
ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786319
5-(2-Fluorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 71689470
6-(3,5-Dimethylpiperidine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one
CID 71689479
5-(3-Fluorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 71689497
5-(3-Fluorophenyl)-4-methyl-6-(3-methylpiperidine-1-carbonyl)morpholin-3-one
CID 71689512
5-(3-Fluorophenyl)-4-methyl-6-(4-methylpiperidine-1-carbonyl)morpholin-3-one
CID 71689513
5-(4-Fluorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 75360983
6-(3,5-Dimethylpiperidine-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 75360994
5-(4-Fluorophenyl)-4-methyl-6-(3-methylpiperidine-1-carbonyl)morpholin-3-one
CID 75361008
(5R,6R)-5-(2-fluorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 95739791

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 162633244) is methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(C(=O)[C@H]3OCC(=O)N(C)[C@@H]3c3ccccc3C)C[C@@H]12.
What is the InChIKey of methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is AOMKGBYIFHEICH-ODLRDIKDSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-11-6-4-5-7-12(11)17-18(27-10-15(23)21(17)2)19(24)22-8-13-14(9-22)16(13)20(25)26-3/h4-7,13-14,16-18H,8-10H2,1-3H3/t13-,14+,16?,17-,18+/m1/s1.
What are the key properties of methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 162633244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).