methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate

C10H16N2O3S — CID 169318552

IUPACmethyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(C)=O)C2)N1
InChIInChI=1S/C10H16N2O3S/c1-7(13)12-4-3-10(6-12)11-8(5-16-10)9(14)15-2/h8,11H,3-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyGFYLAXSAFHRBSM-PEHGTWAWSA-N
MW244.32 g/mol
LogP-0.19
Rot. Bonds1

About methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate

methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate (PubChem CID 169318552) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate
PubChem CID169318552
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Namemethyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(C)=O)C2)N1
InChIInChI=1S/C10H16N2O3S/c1-7(13)12-4-3-10(6-12)11-8(5-16-10)9(14)15-2/h8,11H,3-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyGFYLAXSAFHRBSM-PEHGTWAWSA-N
XLogP-0.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
(4R)-3-[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 134856305
Ethyl 3-(2-aminoacetyl)-2-methyl-1,3-thiazolidine-4-carboxylate
CID 3065227
Methyl 2-[(2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272733
Methyl 2-[(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272756
Ethyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 314848
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoate
CID 314849
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 314853
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 314857
Methyl 3-(2-aminoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20624260
6-tert-Butoxycarbonylamino-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carboxylic acid methyl ester
CID 21015128
Methyl 2-[(2-methyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 21299103

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate (CID 169318552) is methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCN(C(C)=O)C2)N1.
What is the InChIKey of methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate?
The InChIKey is GFYLAXSAFHRBSM-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(13)12-4-3-10(6-12)11-8(5-16-10)9(14)15-2/h8,11H,3-6H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate?
methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate has a molecular weight of 244.32 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-acetyl-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 169318552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).