(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H20N2O4S — CID 129469133

IUPAC(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C16H20N2O4S/c19-15(12-7-17-14(23-12)11-5-2-6-22-11)18-8-9-3-1-4-10(9)13(18)16(20)21/h7,9-11,13H,1-6,8H2,(H,20,21)/t9-,10-,11+,13+/m1/s1
InChIKeyRTFDEFANWIHHDW-DCQANWLSSA-N
MW336.41 g/mol
LogP2.32
Rot. Bonds3

About (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129469133) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129469133
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C16H20N2O4S/c19-15(12-7-17-14(23-12)11-5-2-6-22-11)18-8-9-3-1-4-10(9)13(18)16(20)21/h7,9-11,13H,1-6,8H2,(H,20,21)/t9-,10-,11+,13+/m1/s1
InChIKeyRTFDEFANWIHHDW-DCQANWLSSA-N
XLogP2.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129469133) is (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)c1cnc([C@@H]2CCCO2)s1.
What is the InChIKey of (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is RTFDEFANWIHHDW-DCQANWLSSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(12-7-17-14(23-12)11-5-2-6-22-11)18-8-9-3-1-4-10(9)13(18)16(20)21/h7,9-11,13H,1-6,8H2,(H,20,21)/t9-,10-,11+,13+/m1/s1.
What are the key properties of (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129469133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).