1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid

C13H20N2O4 — CID 174220887

IUPAC1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid
SMILESCC(CC1(C#N)CCC2(CC1)OCCO2)NC(=O)O
InChIInChI=1S/C13H20N2O4/c1-10(15-11(16)17)8-12(9-14)2-4-13(5-3-12)18-6-7-19-13/h10,15H,2-8H2,1H3,(H,16,17)
InChIKeyYYWSMNMTNKGFSI-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.86
Rot. Bonds3

About 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid

1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid (PubChem CID 174220887) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid
PubChem CID174220887
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid
SMILESCC(CC1(C#N)CCC2(CC1)OCCO2)NC(=O)O
InChIInChI=1S/C13H20N2O4/c1-10(15-11(16)17)8-12(9-14)2-4-13(5-3-12)18-6-7-19-13/h10,15H,2-8H2,1H3,(H,16,17)
InChIKeyYYWSMNMTNKGFSI-UHFFFAOYSA-N
XLogP1.86
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-Dioxaspiro[4.5]decan-8-yl)propylcarbamic acid
CID 68003881
tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate
CID 170551105
[(2S)-1-(8-methoxy-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamic acid
CID 174220858
[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamic acid
CID 174220885

Frequently Asked Questions

What is the IUPAC name of 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid?
The IUPAC name of 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid (CID 174220887) is 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid.
What is the SMILES notation for 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid?
The canonical SMILES for 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid is CC(CC1(C#N)CCC2(CC1)OCCO2)NC(=O)O.
What is the InChIKey of 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid?
The InChIKey is YYWSMNMTNKGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(15-11(16)17)8-12(9-14)2-4-13(5-3-12)18-6-7-19-13/h10,15H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid?
1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid has a molecular weight of 268.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-ylcarbamic acid is sourced from PubChem (CID 174220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).