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

C10H11N3O3S — CID 155270623

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]23C=CN=N3)[C@H]1C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-9(2)5(6(14)15)13-7(16)10(8(13)17-9)3-4-11-12-10/h3-5,8H,1-2H3,(H,14,15)/t5-,8+,10+/m0/s1
InChIKeyTUTSXYBLLMWDNJ-VCPWFBHLSA-N
MW253.28 g/mol
LogP0.85
Rot. Bonds1

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

(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid (PubChem CID 155270623) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
PubChem CID155270623
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]23C=CN=N3)[C@H]1C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-9(2)5(6(14)15)13-7(16)10(8(13)17-9)3-4-11-12-10/h3-5,8H,1-2H3,(H,14,15)/t5-,8+,10+/m0/s1
InChIKeyTUTSXYBLLMWDNJ-VCPWFBHLSA-N
XLogP0.85
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
(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)-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
(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
(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
(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
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70622433
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid (CID 155270623) is (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@]23C=CN=N3)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
The InChIKey is TUTSXYBLLMWDNJ-VCPWFBHLSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-9(2)5(6(14)15)13-7(16)10(8(13)17-9)3-4-11-12-10/h3-5,8H,1-2H3,(H,14,15)/t5-,8+,10+/m0/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid is sourced from PubChem (CID 155270623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).