acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

C20H29N3O5 — CID 154913234

IUPACacetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC(N)CC2)OCC(=O)N1C
InChIInChI=1S/C18H25N3O3.C2H4O2/c1-12-5-3-4-6-14(12)16-17(24-11-15(22)20(16)2)18(23)21-9-7-13(19)8-10-21;1-2(3)4/h3-6,13,16-17H,7-11,19H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1
InChIKeyUQZQXOIUFVJNRR-PPPUBMIESA-N
MW391.47 g/mol
LogP0.93
Rot. Bonds2

About acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one

acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (PubChem CID 154913234) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.

Molecular Properties

Compound Nameacetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
PubChem CID154913234
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameacetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
SMILESCC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC(N)CC2)OCC(=O)N1C
InChIInChI=1S/C18H25N3O3.C2H4O2/c1-12-5-3-4-6-14(12)16-17(24-11-15(22)20(16)2)18(23)21-9-7-13(19)8-10-21;1-2(3)4/h3-6,13,16-17H,7-11,19H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1
InChIKeyUQZQXOIUFVJNRR-PPPUBMIESA-N
XLogP0.93
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
acetic acid;(5R,6S)-6-(1,4-diazepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 154914076
(5R,6S)-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134698034
4-methyl-1-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]piperidine-4-carboxamide
CID 134703529
(5R,6S)-4-methyl-6-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-5-(2-methylphenyl)morpholin-3-one
CID 134714584
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
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
(2S,3R)-N-(cyclobutylmethyl)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 134698510
3-methyl-7-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 162636669
(5R,6R)-6-(4-benzylpiperazine-1-carbonyl)-5-(2-fluorophenyl)-4-methylmorpholin-3-one
CID 95739747
(2S,3R)-N,4-dimethyl-3-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-5-oxomorpholine-2-carboxamide
CID 134701506
(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The IUPAC name of acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one (CID 154913234) is acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one.
What is the SMILES notation for acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The canonical SMILES for acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is CC(=O)O.Cc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC(N)CC2)OCC(=O)N1C.
What is the InChIKey of acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
The InChIKey is UQZQXOIUFVJNRR-PPPUBMIESA-N. The full InChI is InChI=1S/C18H25N3O3.C2H4O2/c1-12-5-3-4-6-14(12)16-17(24-11-15(22)20(16)2)18(23)21-9-7-13(19)8-10-21;1-2(3)4/h3-6,13,16-17H,7-11,19H2,1-2H3;1H3,(H,3,4)/t16-,17+;/m1./s1.
What are the key properties of acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one?
acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one has a molecular weight of 391.47 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one is sourced from PubChem (CID 154913234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).