(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

C14H15N3O7S — CID 155270619

IUPAC(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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(N=N1)C(=O)N1[C@H](C(=O)O)C(C)(C)S[C@@H]12
InChIInChI=1S/C14H15N3O7S/c1-13(2)7(8(18)19)17-11(22)14(12(17)25-13)5(9(20)23-3)6(15-16-14)10(21)24-4/h7,12H,1-4H3,(H,18,19)/t7-,12-,14-/m1/s1
InChIKeyDIQSIYWCIOSNNS-QVCNTJRGSA-N
MW369.36 g/mol
LogP-0.06
Rot. Bonds3

About (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

(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 (PubChem CID 155270619) has the molecular formula C14H15N3O7S and a molecular weight of 369.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155270619
Molecular FormulaC14H15N3O7S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name(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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(N=N1)C(=O)N1[C@H](C(=O)O)C(C)(C)S[C@@H]12
InChIInChI=1S/C14H15N3O7S/c1-13(2)7(8(18)19)17-11(22)14(12(17)25-13)5(9(20)23-3)6(15-16-14)10(21)24-4/h7,12H,1-4H3,(H,18,19)/t7-,12-,14-/m1/s1
InChIKeyDIQSIYWCIOSNNS-QVCNTJRGSA-N
XLogP-0.06
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)C1=C(C(=O)OC)[C@@]2(N=N1)C(=O)N1[C@H](C(=O)O)C(C)(C)S[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DIQSIYWCIOSNNS-QVCNTJRGSA-N. The full InChI is InChI=1S/C14H15N3O7S/c1-13(2)7(8(18)19)17-11(22)14(12(17)25-13)5(9(20)23-3)6(15-16-14)10(21)24-4/h7,12H,1-4H3,(H,18,19)/t7-,12-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.36 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155270619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).