(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid

C13H15N3O5S — CID 155635619

IUPAC(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
SMILESCOC(=O)C1=C(C)N=NC12C(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@@H]12
InChIInChI=1S/C13H15N3O5S/c1-5-6(9(19)21-4)13(15-14-5)10(20)16-7(8(17)18)12(2,3)22-11(13)16/h7,11H,1-4H3,(H,17,18)/t7-,11+,13?/m0/s1
InChIKeyKTZWAZPFRWOUCF-OIQCWEDUSA-N
MW325.35 g/mol
LogP0.78
Rot. Bonds2

About (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid

(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid (PubChem CID 155635619) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
PubChem CID155635619
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
SMILESCOC(=O)C1=C(C)N=NC12C(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@@H]12
InChIInChI=1S/C13H15N3O5S/c1-5-6(9(19)21-4)13(15-14-5)10(20)16-7(8(17)18)12(2,3)22-11(13)16/h7,11H,1-4H3,(H,17,18)/t7-,11+,13?/m0/s1
InChIKeyKTZWAZPFRWOUCF-OIQCWEDUSA-N
XLogP0.78
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R,6R)-4',5'-bis(methoxycarbonyl)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
CID 155270619
tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
CID 164619689
(2S,5R,6S)-6-acetamido-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604102
(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
CID 155270623
(2S,5R)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54440093
(2S,5R,6S)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88832581
5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid
CID 155282749
(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54047030
(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602460
(2S,5R,6R)-6-benzoyl-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11132769
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70622433
sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 173446116

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The IUPAC name of (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid (CID 155635619) is (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The canonical SMILES for (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid is COC(=O)C1=C(C)N=NC12C(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@@H]12.
What is the InChIKey of (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The InChIKey is KTZWAZPFRWOUCF-OIQCWEDUSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-5-6(9(19)21-4)13(15-14-5)10(20)16-7(8(17)18)12(2,3)22-11(13)16/h7,11H,1-4H3,(H,17,18)/t7-,11+,13?/m0/s1.
What are the key properties of (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid is sourced from PubChem (CID 155635619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).