benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C15H18ClF3N2O3 — CID 139450424

IUPACbenzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@@H]2CNC(OC(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H17F3N2O3.ClH/c16-15(17,18)23-13-12-8-20(7-11(12)6-19-13)14(21)22-9-10-4-2-1-3-5-10;/h1-5,11-13,19H,6-9H2;1H/t11-,12+,13?;/m0./s1
InChIKeyJXRCZDSDRQZCTK-YGMHKCIZSA-N
MW366.77 g/mol
LogP2.76
Rot. Bonds3

About benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 139450424) has the molecular formula C15H18ClF3N2O3 and a molecular weight of 366.77 g/mol. Its IUPAC name is benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
PubChem CID139450424
Molecular FormulaC15H18ClF3N2O3
Molecular Weight366.77 g/mol
Exact Mass366.10
IUPAC Namebenzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@@H]2CNC(OC(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H17F3N2O3.ClH/c16-15(17,18)23-13-12-8-20(7-11(12)6-19-13)14(21)22-9-10-4-2-1-3-5-10;/h1-5,11-13,19H,6-9H2;1H/t11-,12+,13?;/m0./s1
InChIKeyJXRCZDSDRQZCTK-YGMHKCIZSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride with MolForge

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Related Compounds

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CID 98299558
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101039813
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CID 44828813
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
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benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
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CID 156705167
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The IUPAC name of benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 139450424) is benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1C[C@@H]2CNC(OC(F)(F)F)[C@@H]2C1.
What is the InChIKey of benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The InChIKey is JXRCZDSDRQZCTK-YGMHKCIZSA-N. The full InChI is InChI=1S/C15H17F3N2O3.ClH/c16-15(17,18)23-13-12-8-20(7-11(12)6-19-13)14(21)22-9-10-4-2-1-3-5-10;/h1-5,11-13,19H,6-9H2;1H/t11-,12+,13?;/m0./s1.
What are the key properties of benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 366.77 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 139450424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).