2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H27NO4S2 — CID 54086215

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C17H27NO4S2/c1-9(2)10-12(23)18-11(17(6,7)24-13(10)18)14(19)21-8-22-15(20)16(3,4)5/h9-11,13H,8H2,1-7H3/t10-,11+,13-/m1/s1
InChIKeyMQQQHKBRLRCAQB-NTZNESFSSA-N
MW373.54 g/mol
LogP3.21
Rot. Bonds4

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54086215) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54086215
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C17H27NO4S2/c1-9(2)10-12(23)18-11(17(6,7)24-13(10)18)14(19)21-8-22-15(20)16(3,4)5/h9-11,13H,8H2,1-7H3/t10-,11+,13-/m1/s1
InChIKeyMQQQHKBRLRCAQB-NTZNESFSSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54086215) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)[C@@H]1C(=S)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MQQQHKBRLRCAQB-NTZNESFSSA-N. The full InChI is InChI=1S/C17H27NO4S2/c1-9(2)10-12(23)18-11(17(6,7)24-13(10)18)14(19)21-8-22-15(20)16(3,4)5/h9-11,13H,8H2,1-7H3/t10-,11+,13-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54086215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).