(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

C19H25F2NO4 — CID 170555201

IUPAC(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
SMILESC=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3/t15-/m0/s1
InChIKeyMSHRBHMFJKACOL-HNNXBMFYSA-N
MW369.41 g/mol
LogP2.86
Rot. Bonds4

About (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

(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 (PubChem CID 170555201) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170555201
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(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
SMILESC=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3/t15-/m0/s1
InChIKeyMSHRBHMFJKACOL-HNNXBMFYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC(F)(F)C(=O)N1CCC2(CC1)OCCO2)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (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?
The InChIKey is MSHRBHMFJKACOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-13-3-4-15(11-16(13)23)14(2)12-19(20,21)17(24)22-7-5-18(6-8-22)25-9-10-26-18/h3,15H,2,4-12H2,1H3/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170555201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).