8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H27N3O3 — CID 72893737

IUPAC8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)c3ccccc3N3CCCC3)CC2)CN1
InChIInChI=1S/C20H27N3O3/c24-18(15-5-1-2-6-17(15)22-9-3-4-10-22)23-11-7-20(8-12-23)13-16(19(25)26)21-14-20/h1-2,5-6,16,21H,3-4,7-14H2,(H,25,26)
InChIKeySNLRPPGVFCKWAT-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.96
Rot. Bonds3

About 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72893737) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72893737
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)c3ccccc3N3CCCC3)CC2)CN1
InChIInChI=1S/C20H27N3O3/c24-18(15-5-1-2-6-17(15)22-9-3-4-10-22)23-11-7-20(8-12-23)13-16(19(25)26)21-14-20/h1-2,5-6,16,21H,3-4,7-14H2,(H,25,26)
InChIKeySNLRPPGVFCKWAT-UHFFFAOYSA-N
XLogP1.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72893737) is 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(C(=O)c3ccccc3N3CCCC3)CC2)CN1.
What is the InChIKey of 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SNLRPPGVFCKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-18(15-5-1-2-6-17(15)22-9-3-4-10-22)23-11-7-20(8-12-23)13-16(19(25)26)21-14-20/h1-2,5-6,16,21H,3-4,7-14H2,(H,25,26).
What are the key properties of 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72893737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).