(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate

C21H22FN3O4 — CID 68980911

IUPAC(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)ON1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C21H22FN3O4/c22-17-7-4-8-18(13-17)23-19(26)29-25-11-9-21(10-12-25)15-24(20(27)28-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,26)
InChIKeyOGGYSTOASJTKLB-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.78
Rot. Bonds4

About (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate

(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate (PubChem CID 68980911) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate
PubChem CID68980911
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)ON1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C21H22FN3O4/c22-17-7-4-8-18(13-17)23-19(26)29-25-11-9-21(10-12-25)15-24(20(27)28-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,26)
InChIKeyOGGYSTOASJTKLB-UHFFFAOYSA-N
XLogP3.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate?
The IUPAC name of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate (CID 68980911) is (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate.
What is the SMILES notation for (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate?
The canonical SMILES for (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1)ON1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2.
What is the InChIKey of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate?
The InChIKey is OGGYSTOASJTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-17-7-4-8-18(13-17)23-19(26)29-25-11-9-21(10-12-25)15-24(20(27)28-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,26).
What are the key properties of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate?
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate has a molecular weight of 399.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 68980911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).