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

C22H28N2O4 — CID 95870833

IUPAC(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C22H28N2O4/c25-19(9-6-16-4-2-1-3-5-16)24-15-22(14-18(24)21(27)28)10-12-23(13-11-22)20(26)17-7-8-17/h1-5,17-18H,6-15H2,(H,27,28)/t18-/m0/s1
InChIKeyAPDQRAIAGZXLHO-SFHVURJKSA-N
MW384.48 g/mol
LogP2.32
Rot. Bonds5

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

(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95870833) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95870833
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C22H28N2O4/c25-19(9-6-16-4-2-1-3-5-16)24-15-22(14-18(24)21(27)28)10-12-23(13-11-22)20(26)17-7-8-17/h1-5,17-18H,6-15H2,(H,27,28)/t18-/m0/s1
InChIKeyAPDQRAIAGZXLHO-SFHVURJKSA-N
XLogP2.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70720900
8-(cyclopropanecarbonyl)-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70723113
(3R)-8-(cyclopropanecarbonyl)-2-(furan-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95869342
8-(cyclopropanecarbonyl)-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70756805
8-(cyclopropanecarbonyl)-2-(3-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70729245
(3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95861935
(3S)-2-[3-(4-fluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95717512
2-(cyclopropanecarbonyl)-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897997
(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95875779
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
8-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56881325
(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95729519

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95870833) is (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(C(=O)C3CC3)CC2)CN1C(=O)CCc1ccccc1.
What is the InChIKey of (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is APDQRAIAGZXLHO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-19(9-6-16-4-2-1-3-5-16)24-15-22(14-18(24)21(27)28)10-12-23(13-11-22)20(26)17-7-8-17/h1-5,17-18H,6-15H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).