5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid

C21H25F2N3O6 — CID 15940356

IUPAC5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C21H25F2N3O6/c1-13(9-18(28)29)8-17(27)24-19(30)25-6-4-21(5-7-25)12-26(20(31)32-21)11-14-2-3-15(22)16(23)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,28,29)(H,24,27,30)
InChIKeyZPPHTPZJBVKFAE-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.49
Rot. Bonds6

About 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid

5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 15940356) has the molecular formula C21H25F2N3O6 and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID15940356
Molecular FormulaC21H25F2N3O6
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C21H25F2N3O6/c1-13(9-18(28)29)8-17(27)24-19(30)25-6-4-21(5-7-25)12-26(20(31)32-21)11-14-2-3-15(22)16(23)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,28,29)(H,24,27,30)
InChIKeyZPPHTPZJBVKFAE-UHFFFAOYSA-N
XLogP2.49
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid (CID 15940356) is 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is ZPPHTPZJBVKFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6/c1-13(9-18(28)29)8-17(27)24-19(30)25-6-4-21(5-7-25)12-26(20(31)32-21)11-14-2-3-15(22)16(23)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,28,29)(H,24,27,30).
What are the key properties of 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid?
5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 453.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 15940356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).