(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium

C17H30N3O5S+ — CID 9281335

IUPAC(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
SMILESCOCC[NH+](CN1C(=O)NC2(CCCCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O5S/c1-25-10-9-19(14-6-11-26(23,24)12-14)13-20-15(21)17(18-16(20)22)7-4-2-3-5-8-17/h14H,2-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyJZRPJNPJXOLRLO-CQSZACIVSA-O
MW388.51 g/mol
LogP-0.69
Rot. Bonds6

About (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium

(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium (PubChem CID 9281335) has the molecular formula C17H30N3O5S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
PubChem CID9281335
Molecular FormulaC17H30N3O5S+
Molecular Weight388.51 g/mol
Exact Mass388.19
IUPAC Name(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
SMILESCOCC[NH+](CN1C(=O)NC2(CCCCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O5S/c1-25-10-9-19(14-6-11-26(23,24)12-14)13-20-15(21)17(18-16(20)22)7-4-2-3-5-8-17/h14H,2-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyJZRPJNPJXOLRLO-CQSZACIVSA-O
XLogP-0.69
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The IUPAC name of (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium (CID 9281335) is (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium.
What is the SMILES notation for (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The canonical SMILES for (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium is COCC[NH+](CN1C(=O)NC2(CCCCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The InChIKey is JZRPJNPJXOLRLO-CQSZACIVSA-O. The full InChI is InChI=1S/C17H29N3O5S/c1-25-10-9-19(14-6-11-26(23,24)12-14)13-20-15(21)17(18-16(20)22)7-4-2-3-5-8-17/h14H,2-13H2,1H3,(H,18,22)/p+1/t14-/m1/s1.
What are the key properties of (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium has a molecular weight of 388.51 g/mol, XLogP of -0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 9281335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).