(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one

C16H21F2NO3 — CID 168720253

IUPAC(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H21F2NO3/c1-11-3-4-13(9-14(11)20)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h3,13H,2,4-10H2,1H3/t13-/m0/s1
InChIKeyNUADKFUBQYQNMR-ZDUSSCGKSA-N
MW313.34 g/mol
LogP2.35
Rot. Bonds4

About (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one

(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 168720253) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID168720253
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H21F2NO3/c1-11-3-4-13(9-14(11)20)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h3,13H,2,4-10H2,1H3/t13-/m0/s1
InChIKeyNUADKFUBQYQNMR-ZDUSSCGKSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Morpholine, 4-(2-(4-(2-methylpropyl)-1-cyclohexen-1-yl)-1-oxobutyl)-
CID 214706
(R)-4-(4,4-difluoro-5-morpholino-5-oxopent-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
CID 168720256
5-(4,4-Difluoro-5-morpholino-5-oxopent-1-en-2-yl)-2-methylcyclohexan-1-one
CID 168720259
5-Ethyl-2,2-difluoro-4-methylene-1-morpholinoheptan-1-one
CID 168720301
3-(Cyclohex-1-en-1-yl)-2,2-difluoro-1-morpholinopropan-1-one
CID 168720314
(E)-2,2-difluoro-1-morpholino-3-propylhept-4-en-1-one
CID 168720242
(4R,4aS,6R)-6-(4,4-difluoro-5-morpholino-5-oxopent-1-en-2-yl)-4,4a-dimethyl4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 168720248
(R)-2,2-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720250
(S)-5-(4,4-difluoro-5-oxo-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pent-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 168720291
(5S)-5-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4-difluoro-5-oxopent-1-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 170555201
(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
CID 170555208
1-[(1S)-4-(4,4-difluoropiperidine-1-carbonyl)cyclohex-3-en-1-yl]ethanone
CID 162558867

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one (CID 168720253) is (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one is C=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is NUADKFUBQYQNMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-11-3-4-13(9-14(11)20)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h3,13H,2,4-10H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 313.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 168720253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).