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

C20H23ClN2O2 — CID 120656242

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCc2ccccc2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H22N2O2.ClH/c23-20(22-12-17-10-21-11-18(17)13-22)16-6-8-19(9-7-16)24-14-15-4-2-1-3-5-15;/h1-9,17-18,21H,10-14H2;1H/t17-,18+;
InChIKeyYHURLZANDWMKIA-GNXQHMNLSA-N
MW358.87 g/mol
LogP2.98
Rot. Bonds4

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride (PubChem CID 120656242) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
PubChem CID120656242
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCc2ccccc2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H22N2O2.ClH/c23-20(22-12-17-10-21-11-18(17)13-22)16-6-8-19(9-7-16)24-14-15-4-2-1-3-5-15;/h1-9,17-18,21H,10-14H2;1H/t17-,18+;
InChIKeyYHURLZANDWMKIA-GNXQHMNLSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 120656262
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-(5-phenylmethoxy-2-pyridinyl)methanone
CID 138030993
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 172894977
4-phenylmethoxybenzoic acid
CID 68896574
3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119728405
2-(4-phenylmethoxybenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456015

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride (CID 120656242) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride is Cl.O=C(c1ccc(OCc2ccccc2)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride?
The InChIKey is YHURLZANDWMKIA-GNXQHMNLSA-N. The full InChI is InChI=1S/C20H22N2O2.ClH/c23-20(22-12-17-10-21-11-18(17)13-22)16-6-8-19(9-7-16)24-14-15-4-2-1-3-5-15;/h1-9,17-18,21H,10-14H2;1H/t17-,18+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120656242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).