methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C16H18N2O5S — CID 14357773

IUPACmethyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C16H18N2O5S/c1-22-15(20)12-9-24-13-7-11(14(19)18(12)13)17-16(21)23-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,17,21)/t11-,12+,13+/m1/s1
InChIKeySIMGGGUGDLVJKI-AGIUHOORSA-N
MW350.40 g/mol
LogP1.13
Rot. Bonds4

About methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 14357773) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID14357773
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C16H18N2O5S/c1-22-15(20)12-9-24-13-7-11(14(19)18(12)13)17-16(21)23-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,17,21)/t11-,12+,13+/m1/s1
InChIKeySIMGGGUGDLVJKI-AGIUHOORSA-N
XLogP1.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 14357773) is methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is SIMGGGUGDLVJKI-AGIUHOORSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-15(20)12-9-24-13-7-11(14(19)18(12)13)17-16(21)23-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3,(H,17,21)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 14357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).