(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H17N3O5S — CID 54532824

IUPAC(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCn1c(O)ccc1O
InChIInChI=1S/C13H17N3O5S/c1-13(2)9(16-10(19)8(14)11(16)22-13)12(20)21-5-15-6(17)3-4-7(15)18/h3-4,8-9,11,17-18H,5,14H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyYXSIJNLDGBNGDF-WCABBAIRSA-N
MW327.36 g/mol
LogP-0.21
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54532824) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54532824
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCn1c(O)ccc1O
InChIInChI=1S/C13H17N3O5S/c1-13(2)9(16-10(19)8(14)11(16)22-13)12(20)21-5-15-6(17)3-4-7(15)18/h3-4,8-9,11,17-18H,5,14H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyYXSIJNLDGBNGDF-WCABBAIRSA-N
XLogP-0.21
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,5-Dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57211318

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54532824) is (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCn1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YXSIJNLDGBNGDF-WCABBAIRSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-13(2)9(16-10(19)8(14)11(16)22-13)12(20)21-5-15-6(17)3-4-7(15)18/h3-4,8-9,11,17-18H,5,14H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl)methyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54532824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).