tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate

C18H25N3O2 — CID 10903160

IUPACtert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
SMILESCN(C1=NC12CCCN(C(=O)OC(C)(C)C)C2)c1ccccc1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)21-12-8-11-18(13-21)15(19-18)20(4)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyKRLDIJNAUOKHDG-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate

tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate (PubChem CID 10903160) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
PubChem CID10903160
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
SMILESCN(C1=NC12CCCN(C(=O)OC(C)(C)C)C2)c1ccccc1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)21-12-8-11-18(13-21)15(19-18)20(4)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyKRLDIJNAUOKHDG-UHFFFAOYSA-N
XLogP3.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl (5S)-1-oxo-2-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 96531973
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 135323316
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl (4R,5S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 123675174
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate?
The IUPAC name of tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate (CID 10903160) is tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate?
The canonical SMILES for tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate is CN(C1=NC12CCCN(C(=O)OC(C)(C)C)C2)c1ccccc1.
What is the InChIKey of tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate?
The InChIKey is KRLDIJNAUOKHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)21-12-8-11-18(13-21)15(19-18)20(4)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3.
What are the key properties of tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate?
tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate is sourced from PubChem (CID 10903160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).