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

C18H22N2O5 — CID 95861935

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

(3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95861935) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95861935
• Molecular Formula: C18H22N2O5
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.15
• IUPAC Name: (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)c1ccoc1
• InChI: InChI=1S/C18H22N2O5/c21-15(12-1-2-12)19-6-4-18(5-7-19)9-14(17(23)24)20(11-18)16(22)13-3-8-25-10-13/h3,8,10,12,14H,1-2,4-7,9,11H2,(H,23,24)/t14-/m0/s1
• InChIKey: PTBWGRPBEKJUEJ-AWEZNQCLSA-N
• XLogP: 1.60
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95861935) is (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)c1ccoc1.

What is the InChIKey of (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is PTBWGRPBEKJUEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-15(12-1-2-12)19-6-4-18(5-7-19)9-14(17(23)24)20(11-18)16(22)13-3-8-25-10-13/h3,8,10,12,14H,1-2,4-7,9,11H2,(H,23,24)/t14-/m0/s1.

What are the key properties of (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95861935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).