tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate

C19H29ClN4O5 — CID 153359755

IUPACtert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
SMILESCC(C)(C)OC(N)=O.COC(=O)c1ncc(Cl)nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C14H18ClN3O3.C5H11NO2/c1-20-13(19)11-12(17-10(15)8-16-11)18-5-2-14(3-6-18)4-7-21-9-14;1-5(2,3)8-4(6)7/h8H,2-7,9H2,1H3;1-3H3,(H2,6,7)
InChIKeyVHUBDLYZVZRCLL-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate

tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate (PubChem CID 153359755) has the molecular formula C19H29ClN4O5 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
PubChem CID153359755
Molecular FormulaC19H29ClN4O5
Molecular Weight428.92 g/mol
Exact Mass428.18
IUPAC Nametert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
SMILESCC(C)(C)OC(N)=O.COC(=O)c1ncc(Cl)nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C14H18ClN3O3.C5H11NO2/c1-20-13(19)11-12(17-10(15)8-16-11)18-5-2-14(3-6-18)4-7-21-9-14;1-5(2,3)8-4(6)7/h8H,2-7,9H2,1H3;1-3H3,(H2,6,7)
InChIKeyVHUBDLYZVZRCLL-UHFFFAOYSA-N
XLogP2.80
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The IUPAC name of tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate (CID 153359755) is tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate is CC(C)(C)OC(N)=O.COC(=O)c1ncc(Cl)nc1N1CCC2(CCOC2)CC1.
What is the InChIKey of tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The InChIKey is VHUBDLYZVZRCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3.C5H11NO2/c1-20-13(19)11-12(17-10(15)8-16-11)18-5-2-14(3-6-18)4-7-21-9-14;1-5(2,3)8-4(6)7/h8H,2-7,9H2,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 153359755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).