1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid

C13H21NO4 — CID 79893688

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NC2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C13H21NO4/c15-11(16)13(2-3-13)14-10-1-6-18-12(9-10)4-7-17-8-5-12/h10,14H,1-9H2,(H,15,16)
InChIKeyZSOTWGSTKRJOFK-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.92
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid

1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid (PubChem CID 79893688) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid
PubChem CID79893688
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NC2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C13H21NO4/c15-11(16)13(2-3-13)14-10-1-6-18-12(9-10)4-7-17-8-5-12/h10,14H,1-9H2,(H,15,16)
InChIKeyZSOTWGSTKRJOFK-UHFFFAOYSA-N
XLogP0.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid (CID 79893688) is 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid is O=C(O)C1(NC2CCOC3(CCOCC3)C2)CC1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid?
The InChIKey is ZSOTWGSTKRJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-11(16)13(2-3-13)14-10-1-6-18-12(9-10)4-7-17-8-5-12/h10,14H,1-9H2,(H,15,16).
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid?
1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-ylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).