[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone

C17H23ClN2O3 — CID 124813107

IUPAC[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)c(C(=O)N2C[C@H]3COC[C@@]3(CN(C)C)C2)c1
InChIInChI=1S/C17H23ClN2O3/c1-19(2)9-17-10-20(7-12(17)8-23-11-17)16(21)14-6-13(22-3)4-5-15(14)18/h4-6,12H,7-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyBOLLBWLPCXCDQS-YVEFUNNKSA-N
MW338.84 g/mol
LogP2.00
Rot. Bonds4

About [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone

[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone (PubChem CID 124813107) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone
PubChem CID124813107
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)c(C(=O)N2C[C@H]3COC[C@@]3(CN(C)C)C2)c1
InChIInChI=1S/C17H23ClN2O3/c1-19(2)9-17-10-20(7-12(17)8-23-11-17)16(21)14-6-13(22-3)4-5-15(14)18/h4-6,12H,7-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyBOLLBWLPCXCDQS-YVEFUNNKSA-N
XLogP2.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone with MolForge

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Related Compounds

[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022214
(3aS,6aR)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217857
(3aS,6aS)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217855
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022213
(2-chloro-5-methoxyphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418084
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
CID 172911503
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 162625577
methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638715

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone (CID 124813107) is [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone is COc1ccc(Cl)c(C(=O)N2C[C@H]3COC[C@@]3(CN(C)C)C2)c1.
What is the InChIKey of [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone?
The InChIKey is BOLLBWLPCXCDQS-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19(2)9-17-10-20(7-12(17)8-23-11-17)16(21)14-6-13(22-3)4-5-15(14)18/h4-6,12H,7-11H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone?
[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone has a molecular weight of 338.84 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone is sourced from PubChem (CID 124813107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).