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

C10H15NO4S — CID 11701918

IUPAC(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
InChIInChI=1S/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/t4-,5+,6-,8-/m1/s1
InChIKeyMPTLCUDUQPXSPL-BYPJNBLXSA-N
MW245.30 g/mol
LogP0.13
Rot. Bonds2

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

(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 11701918) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID11701918
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
InChIInChI=1S/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/t4-,5+,6-,8-/m1/s1
InChIKeyMPTLCUDUQPXSPL-BYPJNBLXSA-N
XLogP0.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 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

(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
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,6R)-6-[2-[4-(dimethylamino)phenyl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347776
(2S,5R,6R)-6-(1-hydroxy-2-oxo-2-thiophen-2-ylethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347804
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
(2S,5R,6R)-6-[(1S)-2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70348141
6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76500315
(2S,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10308178
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88728296
(2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519268

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 11701918) is (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O.
What is the InChIKey of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MPTLCUDUQPXSPL-BYPJNBLXSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/t4-,5+,6-,8-/m1/s1.
What are the key properties of (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 11701918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).