tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate

C14H17NO5 — CID 15934592

IUPACtert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC2(C=CC(=O)C=C2)OC1=O
InChIInChI=1S/C14H17NO5/c1-13(2,3)20-12(18)15-10-8-14(19-11(10)17)6-4-9(16)5-7-14/h4-7,10H,8H2,1-3H3,(H,15,18)/t10-/m0/s1
InChIKeyPAKKPHYCVABQPO-JTQLQIEISA-N
MW279.29 g/mol
LogP1.26
Rot. Bonds1

About tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate

tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate (PubChem CID 15934592) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate
PubChem CID15934592
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC2(C=CC(=O)C=C2)OC1=O
InChIInChI=1S/C14H17NO5/c1-13(2,3)20-12(18)15-10-8-14(19-11(10)17)6-4-9(16)5-7-14/h4-7,10H,8H2,1-3H3,(H,15,18)/t10-/m0/s1
InChIKeyPAKKPHYCVABQPO-JTQLQIEISA-N
XLogP1.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate (CID 15934592) is tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC2(C=CC(=O)C=C2)OC1=O.
What is the InChIKey of tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate?
The InChIKey is PAKKPHYCVABQPO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO5/c1-13(2,3)20-12(18)15-10-8-14(19-11(10)17)6-4-9(16)5-7-14/h4-7,10H,8H2,1-3H3,(H,15,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate?
tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate has a molecular weight of 279.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]carbamate is sourced from PubChem (CID 15934592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).