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

C16H22N2O4 — CID 97127460

IUPAC(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ccoc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-12(19)18-11-16(8-14(18)15(20)21)3-5-17(6-4-16)9-13-2-7-22-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyRNXOTZBDDNTZAD-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.57
Rot. Bonds3

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

(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97127460) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97127460
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ccoc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O4/c1-12(19)18-11-16(8-14(18)15(20)21)3-5-17(6-4-16)9-13-2-7-22-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyRNXOTZBDDNTZAD-AWEZNQCLSA-N
XLogP1.57
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306
(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96573193
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(3S)-2-acetyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97150435
(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97147081
1-[7-(furan-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]ethanone
CID 97412788
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97144552
(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873938
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891558

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97127460) is (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3ccoc3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RNXOTZBDDNTZAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(19)18-11-16(8-14(18)15(20)21)3-5-17(6-4-16)9-13-2-7-22-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97127460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).