(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C12H18N2O5S — CID 21015091

IUPAC(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-6-4-8-14(9(6)15)7(5-20-8)10(16)17/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7+,8?/m1/s1
InChIKeyBLGSKRRVIKQCNP-KVARREAHSA-N
MW302.35 g/mol
LogP0.64
Rot. Bonds2

About (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 21015091) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID21015091
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-6-4-8-14(9(6)15)7(5-20-8)10(16)17/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7+,8?/m1/s1
InChIKeyBLGSKRRVIKQCNP-KVARREAHSA-N
XLogP0.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 21015091) is (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is BLGSKRRVIKQCNP-KVARREAHSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)19-11(18)13-6-4-8-14(9(6)15)7(5-20-8)10(16)17/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7+,8?/m1/s1.
What are the key properties of (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 21015091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).