benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C19H25N3O3 — CID 170353572

IUPACbenzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCCCC1=NC2(CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C19H25N3O3/c1-2-3-9-16-20-17(23)19(21-16)10-12-22(13-11-19)18(24)25-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,20,21,23)
InChIKeyNFOMAYXMLAUAJQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.88
Rot. Bonds5

About benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 170353572) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID170353572
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namebenzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCCCCC1=NC2(CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C19H25N3O3/c1-2-3-9-16-20-17(23)19(21-16)10-12-22(13-11-19)18(24)25-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,20,21,23)
InChIKeyNFOMAYXMLAUAJQ-UHFFFAOYSA-N
XLogP2.88
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-pentylpiperazine-1-carboxylate
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CID 54056276
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
CID 122548069
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-[4-(2-phenylethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 101473695
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492

Frequently Asked Questions

What is the IUPAC name of benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 170353572) is benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CCCCC1=NC2(CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1.
What is the InChIKey of benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is NFOMAYXMLAUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-3-9-16-20-17(23)19(21-16)10-12-22(13-11-19)18(24)25-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,20,21,23).
What are the key properties of benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 170353572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).