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

C16H23ClN2O2 — CID 120657713

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride
SMILESCCOC(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-2-20-15(12-6-4-3-5-7-12)16(19)18-10-13-8-17-9-14(13)11-18;/h3-7,13-15,17H,2,8-11H2,1H3;1H/t13-,14+,15?;
InChIKeyGSCOTBCKBDJDCL-WQHDNMCPSA-N
MW310.82 g/mol
LogP1.86
Rot. Bonds4

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride (PubChem CID 120657713) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 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-ethoxy-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-ethoxy-2-phenylethanone;hydrochloride
PubChem CID120657713
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride
SMILESCCOC(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-2-20-15(12-6-4-3-5-7-12)16(19)18-10-13-8-17-9-14(13)11-18;/h3-7,13-15,17H,2,8-11H2,1H3;1H/t13-,14+,15?;
InChIKeyGSCOTBCKBDJDCL-WQHDNMCPSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.86
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-ethoxy-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-methoxy-2-phenylethanone;hydrochloride
CID 120655534
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-ethoxy-2-phenylethanone;hydrochloride
CID 119621849
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-2-ethoxy-2-phenylethanone
CID 124593206
1-[1-[(2R)-2-ethoxy-2-phenylacetyl]piperidin-4-yl]imidazolidin-2-one
CID 95582733
8-[(2S)-2-ethoxy-2-phenylacetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 95583523
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120657357
2-[4-[(2R)-2-ethoxy-2-phenylacetyl]-1,4-diazepan-1-yl]acetamide
CID 95584791
2-ethoxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-phenylacetamide
CID 136518623
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120659330
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210

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-ethoxy-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-ethoxy-2-phenylethanone;hydrochloride (CID 120657713) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-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-ethoxy-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-ethoxy-2-phenylethanone;hydrochloride is CCOC(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-ethoxy-2-phenylethanone;hydrochloride?
The InChIKey is GSCOTBCKBDJDCL-WQHDNMCPSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-2-20-15(12-6-4-3-5-7-12)16(19)18-10-13-8-17-9-14(13)11-18;/h3-7,13-15,17H,2,8-11H2,1H3;1H/t13-,14+,15?;.
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-ethoxy-2-phenylethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 1.86, 4 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-ethoxy-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).