(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide

C12H22N2O3 — CID 118882685

IUPAC(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide
SMILESC[C@H](/C=C/CN1CCOCC1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H22N2O3/c1-10(11(15)9-12(13)16)3-2-4-14-5-7-17-8-6-14/h2-3,10-11,15H,4-9H2,1H3,(H2,13,16)/b3-2+/t10-,11+/m1/s1
InChIKeyKMDBOSRSMXBXAH-NTYHVHHESA-N
MW242.32 g/mol
LogP-0.25
Rot. Bonds6

About (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide

(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide (PubChem CID 118882685) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide.

Molecular Properties

Compound Name(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide
PubChem CID118882685
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide
SMILESC[C@H](/C=C/CN1CCOCC1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H22N2O3/c1-10(11(15)9-12(13)16)3-2-4-14-5-7-17-8-6-14/h2-3,10-11,15H,4-9H2,1H3,(H2,13,16)/b3-2+/t10-,11+/m1/s1
InChIKeyKMDBOSRSMXBXAH-NTYHVHHESA-N
XLogP-0.25
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-hydroxy-4-methyl-6-(1,4-oxazepan-4-yl)hexanamide
CID 118882622
(3R)-3-hydroxy-4-morpholin-4-ylbutanamide
CID 69066222
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
4-[(E)-but-2-enyl]morpholine
CID 10909666
4-(6-morpholin-4-ylhexa-2,4-dienyl)morpholine
CID 53425931
(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 159904343
N-(4-amino-4-oxobutan-2-yl)morpholine-4-carboxamide
CID 115665185
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
(E)-6-(azetidin-1-yl)-2-methylhex-4-en-3-one;(E)-4-(azetidin-1-yl)-N-propan-2-ylbut-2-enamide;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one;(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one;(E)-2-methyl-6-pyrrolidin-1-ylhex-4-en-3-one;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-4-piperidin-1-yl-N-propan-2-ylbut-2-enamide;(E)-N-propan-2-yl-4-pyrrolidin-1-ylbut-2-enamide
CID 163845991
4-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)pentanamide
CID 79201323

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide?
The IUPAC name of (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide (CID 118882685) is (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide.
What is the SMILES notation for (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide?
The canonical SMILES for (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide is C[C@H](/C=C/CN1CCOCC1)[C@@H](O)CC(N)=O.
What is the InChIKey of (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide?
The InChIKey is KMDBOSRSMXBXAH-NTYHVHHESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(11(15)9-12(13)16)3-2-4-14-5-7-17-8-6-14/h2-3,10-11,15H,4-9H2,1H3,(H2,13,16)/b3-2+/t10-,11+/m1/s1.
What are the key properties of (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide?
(E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide has a molecular weight of 242.32 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-3-hydroxy-4-methyl-7-morpholin-4-ylhept-5-enamide is sourced from PubChem (CID 118882685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).