2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol

C15H21ClN2O — CID 169123334

IUPAC2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol
SMILESC[C@H]1[C@@H]2CN(Cc3ccc(Cl)cc3O)C[C@@H]2CN1C
InChIInChI=1S/C15H21ClN2O/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19/h3-5,10,12,14,19H,6-9H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeyVTTPDWROUWMJAQ-JKOKRWQUSA-N
MW280.80 g/mol
LogP2.43
Rot. Bonds2

About 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol

2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol (PubChem CID 169123334) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol.

Molecular Properties

Compound Name2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol
PubChem CID169123334
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol
SMILESC[C@H]1[C@@H]2CN(Cc3ccc(Cl)cc3O)C[C@@H]2CN1C
InChIInChI=1S/C15H21ClN2O/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19/h3-5,10,12,14,19H,6-9H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeyVTTPDWROUWMJAQ-JKOKRWQUSA-N
XLogP2.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol with MolForge

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Related Compounds

5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane
CID 169122745
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 118140383
5-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79187911
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
CID 63862971
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329841
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
5-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 62100073
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol?
The IUPAC name of 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol (CID 169123334) is 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol.
What is the SMILES notation for 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol?
The canonical SMILES for 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol is C[C@H]1[C@@H]2CN(Cc3ccc(Cl)cc3O)C[C@@H]2CN1C.
What is the InChIKey of 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol?
The InChIKey is VTTPDWROUWMJAQ-JKOKRWQUSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19/h3-5,10,12,14,19H,6-9H2,1-2H3/t10-,12-,14-/m0/s1.
What are the key properties of 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol?
2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol has a molecular weight of 280.80 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol is sourced from PubChem (CID 169123334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).