(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C22H21ClF3N3O4 — CID 68982297

IUPAC(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C22H21ClF3N3O4/c23-18-7-6-16(12-17(18)22(24,25)26)27-19(30)33-29-10-8-21(9-11-29)14-28(20(31)32-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,30)
InChIKeyMJUGRKMHMYTJGU-UHFFFAOYSA-N
MW483.87 g/mol
LogP5.31
Rot. Bonds4

About (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 68982297) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID68982297
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC Name(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C22H21ClF3N3O4/c23-18-7-6-16(12-17(18)22(24,25)26)27-19(30)33-29-10-8-21(9-11-29)14-28(20(31)32-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,30)
InChIKeyMJUGRKMHMYTJGU-UHFFFAOYSA-N
XLogP5.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 55.31
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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 68982297) is (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(Cl)c(C(F)(F)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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MJUGRKMHMYTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c23-18-7-6-16(12-17(18)22(24,25)26)27-19(30)33-29-10-8-21(9-11-29)14-28(20(31)32-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,30).
What are the key properties of (3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 483.87 g/mol, XLogP of 5.31, 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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 68982297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).