2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid

C17H25N3O3 — CID 97495025

About 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid

2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid (PubChem CID 97495025) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid
• PubChem CID: 97495025
• Molecular Formula: C17H25N3O3
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.19
• IUPAC Name: 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid
• SMILES: O=C(O)CN1CCC[C@@]2(COCCN(Cc3ccccn3)C2)C1
• InChI: InChI=1S/C17H25N3O3/c21-16(22)11-19-7-3-5-17(12-19)13-20(8-9-23-14-17)10-15-4-1-2-6-18-15/h1-2,4,6H,3,5,7-14H2,(H,21,22)/t17-/m1/s1
• InChIKey: NCSAJUYJYVNHRZ-QGZVFWFLSA-N
• XLogP: 1.08
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.40
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid?

The IUPAC name of 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid (CID 97495025) is 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid.

What is the SMILES notation for 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid?

The canonical SMILES for 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid is O=C(O)CN1CCC[C@@]2(COCCN(Cc3ccccn3)C2)C1.

What is the InChIKey of 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid?

The InChIKey is NCSAJUYJYVNHRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-16(22)11-19-7-3-5-17(12-19)13-20(8-9-23-14-17)10-15-4-1-2-6-18-15/h1-2,4,6H,3,5,7-14H2,(H,21,22)/t17-/m1/s1.

What are the key properties of 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid?

2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid has a molecular weight of 319.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]acetic acid is sourced from PubChem (CID 97495025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).