tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C19H26N2O3 — CID 90704272

IUPACtert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)NO2)CC1
InChIInChI=1S/C19H26N2O3/c1-18(2,3)23-17(22)21-11-9-19(10-12-21)14-16(20-24-19)13-15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3
InChIKeyJTXZZGLXVXJEMK-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 90704272) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID90704272
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)NO2)CC1
InChIInChI=1S/C19H26N2O3/c1-18(2,3)23-17(22)21-11-9-19(10-12-21)14-16(20-24-19)13-15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3
InChIKeyJTXZZGLXVXJEMK-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(3-phenylpropyl)-
CID 3077244
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-methyl-4-methylene-8-(2-phenylethyl)-
CID 3077247
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-ethyl-4-methylene-8-(2-phenylethyl)-
CID 3077253
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 3-(1,1-dimethylethyl)-4-methylene-8-(2-phenylethyl)-
CID 3077256
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 4-methylene-8-(2-phenylethyl)-3-propyl-
CID 3077285
tert-butyl N-[5-[[1-(2-phenylethyl)piperidin-4-yl]amino]pentyl]carbamate
CID 53320210
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
CID 53321313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 90704272) is tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccccc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is JTXZZGLXVXJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-18(2,3)23-17(22)21-11-9-19(10-12-21)14-16(20-24-19)13-15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 90704272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).