(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H26N2O5 — CID 95891558

IUPAC(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C21H26N2O5/c24-19(15-2-3-15)23-12-21(10-16(23)20(25)26)5-7-22(8-6-21)11-14-1-4-17-18(9-14)28-13-27-17/h1,4,9,15-16H,2-3,5-8,10-13H2,(H,25,26)/t16-/m0/s1
InChIKeyDNHBSYBSUCWTMX-INIZCTEOSA-N
MW386.45 g/mol
LogP2.09
Rot. Bonds4

About (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95891558) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95891558
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C21H26N2O5/c24-19(15-2-3-15)23-12-21(10-16(23)20(25)26)5-7-22(8-6-21)11-14-1-4-17-18(9-14)28-13-27-17/h1,4,9,15-16H,2-3,5-8,10-13H2,(H,25,26)/t16-/m0/s1
InChIKeyDNHBSYBSUCWTMX-INIZCTEOSA-N
XLogP2.09
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891557
(3R)-8-[(5-carboxyfuran-2-yl)methyl]-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95720892
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95729519
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
8-(cyclopropanecarbonyl)-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70723113
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96573193

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95891558) is (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)CN1C(=O)C1CC1.
What is the InChIKey of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DNHBSYBSUCWTMX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-19(15-2-3-15)23-12-21(10-16(23)20(25)26)5-7-22(8-6-21)11-14-1-4-17-18(9-14)28-13-27-17/h1,4,9,15-16H,2-3,5-8,10-13H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).