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

C22H30N2O4 — CID 95729519

IUPAC(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(CCCOc3ccccc3)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C22H30N2O4/c25-20(17-7-8-17)24-16-22(15-19(24)21(26)27)9-12-23(13-10-22)11-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,26,27)/t19-/m0/s1
InChIKeyLICYMXPKBWPFEN-IBGZPJMESA-N
MW386.49 g/mol
LogP2.63
Rot. Bonds7

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

(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95729519) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95729519
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(CCCOc3ccccc3)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C22H30N2O4/c25-20(17-7-8-17)24-16-22(15-19(24)21(26)27)9-12-23(13-10-22)11-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,26,27)/t19-/m0/s1
InChIKeyLICYMXPKBWPFEN-IBGZPJMESA-N
XLogP2.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95870833
(3R)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891557
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
8-(cyclopropanecarbonyl)-2-(3-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70729245
(3S)-2-(cyclopropanecarbonyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95896511
8-(cyclopropanecarbonyl)-2-(3-pyrrol-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70720900
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873938
(3S)-2-(cyclopropanecarbonyl)-8-(2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95871679
8-(cyclopropanecarbonyl)-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70756805
8-(3-phenylpropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56910285

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95729519) is (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(CCCOc3ccccc3)CC2)CN1C(=O)C1CC1.
What is the InChIKey of (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LICYMXPKBWPFEN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O4/c25-20(17-7-8-17)24-16-22(15-19(24)21(26)27)9-12-23(13-10-22)11-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).