ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate

C18H28N6O5 — CID 58938997

IUPACditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate
SMILESCn1nnc(C2=NOC3(C2)CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C18H28N6O5/c1-16(2,3)27-14(25)12-9-18(10-24(12)15(26)28-17(4,5)6)8-11(21-29-18)13-19-22-23(7)20-13/h12H,8-10H2,1-7H3
InChIKeyUYLUNJKMSUOCRE-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.42
Rot. Bonds2

About ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate

ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate (PubChem CID 58938997) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate
PubChem CID58938997
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Nameditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate
SMILESCn1nnc(C2=NOC3(C2)CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C18H28N6O5/c1-16(2,3)27-14(25)12-9-18(10-24(12)15(26)28-17(4,5)6)8-11(21-29-18)13-19-22-23(7)20-13/h12H,8-10H2,1-7H3
InChIKeyUYLUNJKMSUOCRE-UHFFFAOYSA-N
XLogP1.42
TPSA121.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(5R,8S)-3-(4-methoxyphenyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 10992436
ditert-butyl 3-carbamoyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7,8-dicarboxylate
CID 123844401
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 91810342
ditert-butyl (2S)-4-(aminomethyl)-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
CID 70286784
tert-butyl (5S,8S)-8-carbamoyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 168792888
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 163238416
tert-butyl (6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecane-9-carboxylate
CID 175903341

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate?
The IUPAC name of ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate (CID 58938997) is ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate?
The canonical SMILES for ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate is Cn1nnc(C2=NOC3(C2)CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate?
The InChIKey is UYLUNJKMSUOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-16(2,3)27-14(25)12-9-18(10-24(12)15(26)28-17(4,5)6)8-11(21-29-18)13-19-22-23(7)20-13/h12H,8-10H2,1-7H3.
What are the key properties of ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate?
ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate has a molecular weight of 408.46 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(2-methyltetrazol-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7,8-dicarboxylate is sourced from PubChem (CID 58938997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).