2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid

C13H16N2O3S — CID 131656083

IUPAC2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
SMILESO=C(O)CN1CCC2(CC(=O)N(c3ccsc3)C2)C1
InChIInChI=1S/C13H16N2O3S/c16-11-5-13(2-3-14(8-13)6-12(17)18)9-15(11)10-1-4-19-7-10/h1,4,7H,2-3,5-6,8-9H2,(H,17,18)
InChIKeyPXWVIHOYITUMND-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.26
Rot. Bonds3

About 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid

2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid (PubChem CID 131656083) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
PubChem CID131656083
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
SMILESO=C(O)CN1CCC2(CC(=O)N(c3ccsc3)C2)C1
InChIInChI=1S/C13H16N2O3S/c16-11-5-13(2-3-14(8-13)6-12(17)18)9-15(11)10-1-4-19-7-10/h1,4,7H,2-3,5-6,8-9H2,(H,17,18)
InChIKeyPXWVIHOYITUMND-UHFFFAOYSA-N
XLogP1.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(pyrrolidine-1-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 134077497
7-(3-hydroxycyclobutanecarbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 131690849
7-(3,3-difluorocyclobutanecarbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 131690379
7-(oxolane-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 131690115
9-(furan-3-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745410
9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
9-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372532
2-(2-amino-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
CID 163812899
2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
CID 20686978
9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451101
2-(9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435738
(5R)-2-pyrimidin-5-yl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374092

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid?
The IUPAC name of 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid (CID 131656083) is 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid is O=C(O)CN1CCC2(CC(=O)N(c3ccsc3)C2)C1.
What is the InChIKey of 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid?
The InChIKey is PXWVIHOYITUMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-11-5-13(2-3-14(8-13)6-12(17)18)9-15(11)10-1-4-19-7-10/h1,4,7H,2-3,5-6,8-9H2,(H,17,18).
What are the key properties of 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid?
2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid has a molecular weight of 280.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid is sourced from PubChem (CID 131656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).