2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

C19H25FN4O4 — CID 68867805

IUPAC2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)CNC12CCN(C(=O)NCc1cccc(F)c1)CC2
InChIInChI=1S/C19H25FN4O4/c1-2-15(17(26)27)24-16(25)12-22-19(24)6-8-23(9-7-19)18(28)21-11-13-4-3-5-14(20)10-13/h3-5,10,15,22H,2,6-9,11-12H2,1H3,(H,21,28)(H,26,27)
InChIKeyNIASJKZAUZSFKM-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.12
Rot. Bonds5

About 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 68867805) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID68867805
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)CNC12CCN(C(=O)NCc1cccc(F)c1)CC2
InChIInChI=1S/C19H25FN4O4/c1-2-15(17(26)27)24-16(25)12-22-19(24)6-8-23(9-7-19)18(28)21-11-13-4-3-5-14(20)10-13/h3-5,10,15,22H,2,6-9,11-12H2,1H3,(H,21,28)(H,26,27)
InChIKeyNIASJKZAUZSFKM-UHFFFAOYSA-N
XLogP1.12
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 68867805) is 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.
What is the SMILES notation for 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is CCC(C(=O)O)N1C(=O)CNC12CCN(C(=O)NCc1cccc(F)c1)CC2.
What is the InChIKey of 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is NIASJKZAUZSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-2-15(17(26)27)24-16(25)12-22-19(24)6-8-23(9-7-19)18(28)21-11-13-4-3-5-14(20)10-13/h3-5,10,15,22H,2,6-9,11-12H2,1H3,(H,21,28)(H,26,27).
What are the key properties of 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 392.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3-fluorophenyl)methylcarbamoyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 68867805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).