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

C16H25ClN2O — CID 120660913

IUPAC(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCC(C)Oc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12(2)19-16-5-3-4-13(6-16)9-18-10-14-7-17-8-15(14)11-18;/h3-6,12,14-15,17H,7-11H2,1-2H3;1H/t14-,15+;
InChIKeyODVCFWDONDENJG-KBGJBQQCSA-N
MW296.84 g/mol
LogP2.55
Rot. Bonds4

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

(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660913) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660913
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCC(C)Oc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-12(2)19-16-5-3-4-13(6-16)9-18-10-14-7-17-8-15(14)11-18;/h3-6,12,14-15,17H,7-11H2,1-2H3;1H/t14-,15+;
InChIKeyODVCFWDONDENJG-KBGJBQQCSA-N
XLogP2.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

4-methyl-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213227
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 166296635
4-[3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]morpholine;dihydrochloride
CID 171671823
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915719
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
3-methyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 79880248
4-[2-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethyl]morpholine
CID 77084965
2-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728273
3-ethyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 81458177

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660913) is (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is CC(C)Oc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1.Cl.
What is the InChIKey of (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is ODVCFWDONDENJG-KBGJBQQCSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-12(2)19-16-5-3-4-13(6-16)9-18-10-14-7-17-8-15(14)11-18;/h3-6,12,14-15,17H,7-11H2,1-2H3;1H/t14-,15+;.
What are the key properties of (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).