tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C19H25N3O4 — CID 46506807

IUPACtert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCOc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)cc1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)26-17(24)22-11-9-19(10-12-22)20-15(16(23)21-19)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,21,23)
InChIKeyCDCCZNFEXVOQAA-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 46506807) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID46506807
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCOc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)cc1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)26-17(24)22-11-9-19(10-12-22)20-15(16(23)21-19)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,21,23)
InChIKeyCDCCZNFEXVOQAA-UHFFFAOYSA-N
XLogP2.34
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 155672761
tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434847
tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 134950588
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 46506807) is tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is COc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is CDCCZNFEXVOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-18(2,3)26-17(24)22-11-9-19(10-12-22)20-15(16(23)21-19)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 46506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).