2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole

C14H23N3S — CID 120846164

IUPAC2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1cnc(CN2C[C@H]3CNC[C@H]3C2)s1
InChIInChI=1S/C14H23N3S/c1-14(2,3)12-6-16-13(18-12)9-17-7-10-4-15-5-11(10)8-17/h6,10-11,15H,4-5,7-9H2,1-3H3/t10-,11+
InChIKeyDDCGWYNYOLNWDJ-PHIMTYICSA-N
MW265.43 g/mol
LogP2.09
Rot. Bonds2

About 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole

2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole (PubChem CID 120846164) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole
PubChem CID120846164
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1cnc(CN2C[C@H]3CNC[C@H]3C2)s1
InChIInChI=1S/C14H23N3S/c1-14(2,3)12-6-16-13(18-12)9-17-7-10-4-15-5-11(10)8-17/h6,10-11,15H,4-5,7-9H2,1-3H3/t10-,11+
InChIKeyDDCGWYNYOLNWDJ-PHIMTYICSA-N
XLogP2.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole (CID 120846164) is 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole is CC(C)(C)c1cnc(CN2C[C@H]3CNC[C@H]3C2)s1.
What is the InChIKey of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole?
The InChIKey is DDCGWYNYOLNWDJ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H23N3S/c1-14(2,3)12-6-16-13(18-12)9-17-7-10-4-15-5-11(10)8-17/h6,10-11,15H,4-5,7-9H2,1-3H3/t10-,11+.
What are the key properties of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole?
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole has a molecular weight of 265.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,3-thiazole is sourced from PubChem (CID 120846164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).