1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride

C15H21ClN2O2 — CID 120655534

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride
SMILESCOC(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-19-14(11-5-3-2-4-6-11)15(18)17-9-12-7-16-8-13(12)10-17;/h2-6,12-14,16H,7-10H2,1H3;1H/t12-,13+,14?;
InChIKeyNAZAEDPRLGCYEW-LIWIJTDLSA-N
MW296.80 g/mol
LogP1.47
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride (PubChem CID 120655534) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride
PubChem CID120655534
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride
SMILESCOC(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-19-14(11-5-3-2-4-6-11)15(18)17-9-12-7-16-8-13(12)10-17;/h2-6,12-14,16H,7-10H2,1H3;1H/t12-,13+,14?;
InChIKeyNAZAEDPRLGCYEW-LIWIJTDLSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride with MolForge

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride
CID 120657713
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56865216
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride (CID 120655534) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride is COC(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride?
The InChIKey is NAZAEDPRLGCYEW-LIWIJTDLSA-N. The full InChI is InChI=1S/C15H20N2O2.ClH/c1-19-14(11-5-3-2-4-6-11)15(18)17-9-12-7-16-8-13(12)10-17;/h2-6,12-14,16H,7-10H2,1H3;1H/t12-,13+,14?;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120655534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).