ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride

C19H32ClN3O4 — CID 110174817

IUPACethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride
SMILESCCOC(=O)N1CC[NH+](CCCN2C(=O)CC3(CCCCC3)C2=O)CC1.[Cl-]
InChIInChI=1S/C19H31N3O4.ClH/c1-2-26-18(25)21-13-11-20(12-14-21)9-6-10-22-16(23)15-19(17(22)24)7-4-3-5-8-19;/h2-15H2,1H3;1H
InChIKeyOKSGRQNOVHIDHP-UHFFFAOYSA-N
MW401.94 g/mol
LogP-2.55
Rot. Bonds5

About ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride

ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride (PubChem CID 110174817) has the molecular formula C19H32ClN3O4 and a molecular weight of 401.94 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride
PubChem CID110174817
Molecular FormulaC19H32ClN3O4
Molecular Weight401.94 g/mol
Exact Mass401.21
IUPAC Nameethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride
SMILESCCOC(=O)N1CC[NH+](CCCN2C(=O)CC3(CCCCC3)C2=O)CC1.[Cl-]
InChIInChI=1S/C19H31N3O4.ClH/c1-2-26-18(25)21-13-11-20(12-14-21)9-6-10-22-16(23)15-19(17(22)24)7-4-3-5-8-19;/h2-15H2,1H3;1H
InChIKeyOKSGRQNOVHIDHP-UHFFFAOYSA-N
XLogP-2.55
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride with MolForge

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Related Compounds

2-(4-aminobutyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 62642472
2-(6-hydroxyhexyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 107849640
3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propanamide
CID 46613463
ethyl 2-methoxy-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 14371822
tert-butyl 2-(2-aminoethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 167602738
2-(3-chloropropyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 89315539
2-pent-4-ynyl-2-azaspiro[4.6]undecane-1,3-dione
CID 106220356
5-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)pentanenitrile
CID 60673991
2-[2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)ethoxy]acetic acid
CID 79456834
ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
CID 91639709
4-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)-2-hydroxybutanoic acid
CID 107835367
2-[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)ethoxy]acetic acid
CID 79457188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride?
The IUPAC name of ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride (CID 110174817) is ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride?
The canonical SMILES for ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride is CCOC(=O)N1CC[NH+](CCCN2C(=O)CC3(CCCCC3)C2=O)CC1.[Cl-].
What is the InChIKey of ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride?
The InChIKey is OKSGRQNOVHIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4.ClH/c1-2-26-18(25)21-13-11-20(12-14-21)9-6-10-22-16(23)15-19(17(22)24)7-4-3-5-8-19;/h2-15H2,1H3;1H.
What are the key properties of ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride?
ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride has a molecular weight of 401.94 g/mol, XLogP of -2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride is sourced from PubChem (CID 110174817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).