tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate

C19H25N3O3 — CID 70903265

IUPACtert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCc1ccc(C2=NC3(CCCN(C(=O)OC(C)(C)C)C3)NC2=O)cc1
InChIInChI=1S/C19H25N3O3/c1-13-6-8-14(9-7-13)15-16(23)21-19(20-15)10-5-11-22(12-19)17(24)25-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,21,23)
InChIKeyDVLDDQHHTZXLAT-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate

tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate (PubChem CID 70903265) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate
PubChem CID70903265
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCc1ccc(C2=NC3(CCCN(C(=O)OC(C)(C)C)C3)NC2=O)cc1
InChIInChI=1S/C19H25N3O3/c1-13-6-8-14(9-7-13)15-16(23)21-19(20-15)10-5-11-22(12-19)17(24)25-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,21,23)
InChIKeyDVLDDQHHTZXLAT-UHFFFAOYSA-N
XLogP2.64
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate (CID 70903265) is tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate is Cc1ccc(C2=NC3(CCCN(C(=O)OC(C)(C)C)C3)NC2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate?
The InChIKey is DVLDDQHHTZXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-6-8-14(9-7-13)15-16(23)21-19(20-15)10-5-11-22(12-19)17(24)25-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate?
tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylphenyl)-2-oxo-1,4,9-triazaspiro[4.5]dec-3-ene-9-carboxylate is sourced from PubChem (CID 70903265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).