(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H22N2O5 — CID 97135110

IUPAC(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)CN1
InChIInChI=1S/C18H22N2O5/c21-16(12-1-2-14-15(9-12)25-8-7-24-14)20-5-3-18(4-6-20)10-13(17(22)23)19-11-18/h1-2,9,13,19H,3-8,10-11H2,(H,22,23)/t13-/m0/s1
InChIKeyBHBNEBXHYFEBCC-ZDUSSCGKSA-N
MW346.38 g/mol
LogP1.13
Rot. Bonds2

About (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97135110) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97135110
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)CN1
InChIInChI=1S/C18H22N2O5/c21-16(12-1-2-14-15(9-12)25-8-7-24-14)20-5-3-18(4-6-20)10-13(17(22)23)19-11-18/h1-2,9,13,19H,3-8,10-11H2,(H,22,23)/t13-/m0/s1
InChIKeyBHBNEBXHYFEBCC-ZDUSSCGKSA-N
XLogP1.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72863629
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 138997816
(9R,10S)-1'-(1,3-benzodioxole-5-carbonyl)-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065386
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97135110) is (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)CN1.
What is the InChIKey of (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BHBNEBXHYFEBCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(12-1-2-14-15(9-12)25-8-7-24-14)20-5-3-18(4-6-20)10-13(17(22)23)19-11-18/h1-2,9,13,19H,3-8,10-11H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97135110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).