tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate

C25H31N3O3 — CID 58046611

IUPACtert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C25H31N3O3/c1-24(2,3)31-22(29)21(19-10-6-4-7-11-19)27-18-28(20-12-8-5-9-13-20)25(23(27)30)14-16-26-17-15-25/h4-13,21,26H,14-18H2,1-3H3/t21-/m0/s1
InChIKeyVZOMWUUKMYMDFB-NRFANRHFSA-N
MW421.54 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate

tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate (PubChem CID 58046611) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
PubChem CID58046611
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@H](c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C25H31N3O3/c1-24(2,3)31-22(29)21(19-10-6-4-7-11-19)27-18-28(20-12-8-5-9-13-20)25(23(27)30)14-16-26-17-15-25/h4-13,21,26H,14-18H2,1-3H3/t21-/m0/s1
InChIKeyVZOMWUUKMYMDFB-NRFANRHFSA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate (CID 58046611) is tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate is CC(C)(C)OC(=O)[C@H](c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O.
What is the InChIKey of tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The InChIKey is VZOMWUUKMYMDFB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-24(2,3)31-22(29)21(19-10-6-4-7-11-19)27-18-28(20-12-8-5-9-13-20)25(23(27)30)14-16-26-17-15-25/h4-13,21,26H,14-18H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate has a molecular weight of 421.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate is sourced from PubChem (CID 58046611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).