prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate

C13H21NO3S — CID 164873390

IUPACprop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate
SMILESC=CCOC(=O)N1CC2(CCSCC2)CC1OC
InChIInChI=1S/C13H21NO3S/c1-3-6-17-12(15)14-10-13(9-11(14)16-2)4-7-18-8-5-13/h3,11H,1,4-10H2,2H3
InChIKeyCXHPFQDKKKVAHX-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.50
Rot. Bonds3

About prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate

prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 164873390) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID164873390
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Nameprop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate
SMILESC=CCOC(=O)N1CC2(CCSCC2)CC1OC
InChIInChI=1S/C13H21NO3S/c1-3-6-17-12(15)14-10-13(9-11(14)16-2)4-7-18-8-5-13/h3,11H,1,4-10H2,2H3
InChIKeyCXHPFQDKKKVAHX-UHFFFAOYSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153289748
tert-butyl 3-methoxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 168931594
prop-2-enyl 3-[(2-ethoxycarbonyl-4-hydroxy-3-phenylmethoxy-4H-pyridin-1-yl)amino]-8-thia-2-azaspiro[4.5]decane-2-carboxylate
CID 164873388
6-O-tert-butyl 2-O-prop-2-enyl 7-hydroxy-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 169199515
prop-2-enyl 7-hydroxy-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 163217035
prop-2-enyl 2-ethyl-3,5-dioxopiperazine-1-carboxylate
CID 66069309
prop-2-enyl 2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141053851
prop-2-enyl (1S,6S,8S)-5-methoxy-11-oxa-4-azatricyclo[6.2.1.01,6]undecane-4-carboxylate
CID 164787980
prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
CID 57315470
prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate
CID 15117279
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
CID 167731695

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate (CID 164873390) is prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate is C=CCOC(=O)N1CC2(CCSCC2)CC1OC.
What is the InChIKey of prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is CXHPFQDKKKVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-6-17-12(15)14-10-13(9-11(14)16-2)4-7-18-8-5-13/h3,11H,1,4-10H2,2H3.
What are the key properties of prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate?
prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methoxy-8-thia-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 164873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).