(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate

C18H19N2O4S- — CID 7095017

IUPAC(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-18(2)13(15(22)19-9-5-8-12(19)17(23)24)20-14(21)10-6-3-4-7-11(10)16(20)25-18/h3-4,6-7,12-13,16H,5,8-9H2,1-2H3,(H,23,24)/p-1/t12-,13-,16+/m1/s1
InChIKeyADLQHGOSJQKJRI-IOASZLSFSA-M
MW359.43 g/mol
LogP0.78
Rot. Bonds2

About (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate

(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 7095017) has the molecular formula C18H19N2O4S- and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate
PubChem CID7095017
Molecular FormulaC18H19N2O4S-
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-18(2)13(15(22)19-9-5-8-12(19)17(23)24)20-14(21)10-6-3-4-7-11(10)16(20)25-18/h3-4,6-7,12-13,16H,5,8-9H2,1-2H3,(H,23,24)/p-1/t12-,13-,16+/m1/s1
InChIKeyADLQHGOSJQKJRI-IOASZLSFSA-M
XLogP0.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate (CID 7095017) is (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate is CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-].
What is the InChIKey of (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ADLQHGOSJQKJRI-IOASZLSFSA-M. The full InChI is InChI=1S/C18H20N2O4S/c1-18(2)13(15(22)19-9-5-8-12(19)17(23)24)20-14(21)10-6-3-4-7-11(10)16(20)25-18/h3-4,6-7,12-13,16H,5,8-9H2,1-2H3,(H,23,24)/p-1/t12-,13-,16+/m1/s1.
What are the key properties of (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate?
(2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7095017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).