methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C16H18ClNO5 — CID 162638715

IUPACmethyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccc(Cl)cc1OC)C2
InChIInChI=1S/C16H18ClNO5/c1-21-13-5-11(17)3-4-12(13)14(19)18-6-10-7-23-9-16(10,8-18)15(20)22-2/h3-5,10H,6-9H2,1-2H3/t10-,16-/m0/s1
InChIKeyRCYLFWAIHGBETL-QFYYESIMSA-N
MW339.78 g/mol
LogP1.61
Rot. Bonds3

About methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162638715) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162638715
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Namemethyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccc(Cl)cc1OC)C2
InChIInChI=1S/C16H18ClNO5/c1-21-13-5-11(17)3-4-12(13)14(19)18-6-10-7-23-9-16(10,8-18)15(20)22-2/h3-5,10H,6-9H2,1-2H3/t10-,16-/m0/s1
InChIKeyRCYLFWAIHGBETL-QFYYESIMSA-N
XLogP1.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638637
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72881471
methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162625602
methyl (3aS,6aS)-5-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162630487
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
methyl (3aS,6aS)-5-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162628144
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812211
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162638715) is methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccc(Cl)cc1OC)C2.
What is the InChIKey of methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is RCYLFWAIHGBETL-QFYYESIMSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-21-13-5-11(17)3-4-12(13)14(19)18-6-10-7-23-9-16(10,8-18)15(20)22-2/h3-5,10H,6-9H2,1-2H3/t10-,16-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162638715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).