(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C10H16N2O5 — CID 54182480

IUPAC(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C10H16N2O5/c1-6(11)8(13)12-5-10(16-2-3-17-10)4-7(12)9(14)15/h6-7H,2-5,11H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeyPCUIOXOHVGTKQE-BQBZGAKWSA-N
MW244.25 g/mol
LogP-1.24
Rot. Bonds2

About (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 54182480) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID54182480
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C10H16N2O5/c1-6(11)8(13)12-5-10(16-2-3-17-10)4-7(12)9(14)15/h6-7H,2-5,11H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeyPCUIOXOHVGTKQE-BQBZGAKWSA-N
XLogP-1.24
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 54182480) is (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2.
What is the InChIKey of (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is PCUIOXOHVGTKQE-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(11)8(13)12-5-10(16-2-3-17-10)4-7(12)9(14)15/h6-7H,2-5,11H2,1H3,(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of -1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-aminopropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 54182480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).