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

C14H17Cl3N2O2 — CID 155231497

IUPAC(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCl.O=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16Cl2N2O2.ClH/c15-12-1-9(2-13(16)3-12)8-20-14(19)18-6-10-4-17-5-11(10)7-18;/h1-3,10-11,17H,4-8H2;1H/t10-,11-;/m0./s1
InChIKeyGIIYAWWHYSPCED-ACMTZBLWSA-N
MW351.66 g/mol
LogP3.20
Rot. Bonds2

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

(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 155231497) has the molecular formula C14H17Cl3N2O2 and a molecular weight of 351.66 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
PubChem CID155231497
Molecular FormulaC14H17Cl3N2O2
Molecular Weight351.66 g/mol
Exact Mass350.04
IUPAC Name(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCl.O=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C14H16Cl2N2O2.ClH/c15-12-1-9(2-13(16)3-12)8-20-14(19)18-6-10-4-17-5-11(10)7-18;/h1-3,10-11,17H,4-8H2;1H/t10-,11-;/m0./s1
InChIKeyGIIYAWWHYSPCED-ACMTZBLWSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
CID 120659713
(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 141435312
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 146190578
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118271085
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
CID 118270600
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 172546516

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 155231497) is (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.
What is the SMILES notation for (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The canonical SMILES for (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is Cl.O=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CNC[C@H]2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The InChIKey is GIIYAWWHYSPCED-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2.ClH/c15-12-1-9(2-13(16)3-12)8-20-14(19)18-6-10-4-17-5-11(10)7-18;/h1-3,10-11,17H,4-8H2;1H/t10-,11-;/m0./s1.
What are the key properties of (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 351.66 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 155231497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).