(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H20FN3O3 — CID 97109807

IUPAC(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3ncccc3F)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20FN3O3/c1-11(21)20-10-16(9-13(20)15(22)23)4-7-19(8-5-16)14-12(17)3-2-6-18-14/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyHNOGNMFEGKFYBB-ZDUSSCGKSA-N
MW321.35 g/mol
LogP1.51
Rot. Bonds2

About (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97109807) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97109807
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3ncccc3F)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20FN3O3/c1-11(21)20-10-16(9-13(20)15(22)23)4-7-19(8-5-16)14-12(17)3-2-6-18-14/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyHNOGNMFEGKFYBB-ZDUSSCGKSA-N
XLogP1.51
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97109807) is (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(c3ncccc3F)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HNOGNMFEGKFYBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-11(21)20-10-16(9-13(20)15(22)23)4-7-19(8-5-16)14-12(17)3-2-6-18-14/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-(3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97109807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).