8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H27N3O4 — CID 70720900

IUPAC8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCn1cccc1
InChIInChI=1S/C20H27N3O4/c24-17(5-10-21-8-1-2-9-21)23-14-20(13-16(23)19(26)27)6-11-22(12-7-20)18(25)15-3-4-15/h1-2,8-9,15-16H,3-7,10-14H2,(H,26,27)
InChIKeyRGGFNHSKBQZVJB-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.58
Rot. Bonds5

About 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70720900) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70720900
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCn1cccc1
InChIInChI=1S/C20H27N3O4/c24-17(5-10-21-8-1-2-9-21)23-14-20(13-16(23)19(26)27)6-11-22(12-7-20)18(25)15-3-4-15/h1-2,8-9,15-16H,3-7,10-14H2,(H,26,27)
InChIKeyRGGFNHSKBQZVJB-UHFFFAOYSA-N
XLogP1.58
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70720900) is 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCn1cccc1.
What is the InChIKey of 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RGGFNHSKBQZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-17(5-10-21-8-1-2-9-21)23-14-20(13-16(23)19(26)27)6-11-22(12-7-20)18(25)15-3-4-15/h1-2,8-9,15-16H,3-7,10-14H2,(H,26,27).
What are the key properties of 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70720900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).