3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid

C13H21NO3 — CID 122108215

IUPAC3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)C1CC12CC2
InChIInChI=1S/C13H21NO3/c1-3-13(4-2,8-10(15)16)14-11(17)9-7-12(9)5-6-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXTDCKWWXMHPZHO-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.94
Rot. Bonds6

About 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid

3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid (PubChem CID 122108215) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid
PubChem CID122108215
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)C1CC12CC2
InChIInChI=1S/C13H21NO3/c1-3-13(4-2,8-10(15)16)14-11(17)9-7-12(9)5-6-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXTDCKWWXMHPZHO-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid?
The IUPAC name of 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid (CID 122108215) is 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid.
What is the SMILES notation for 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid?
The canonical SMILES for 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid is CCC(CC)(CC(=O)O)NC(=O)C1CC12CC2.
What is the InChIKey of 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid?
The InChIKey is XTDCKWWXMHPZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-13(4-2,8-10(15)16)14-11(17)9-7-12(9)5-6-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid?
3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 122108215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).