(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C13H17NO — CID 166093672

IUPAC(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1ccc(N2C[C@H]3COC[C@H]3C2)cc1
InChIInChI=1S/C13H17NO/c1-10-2-4-13(5-3-10)14-6-11-8-15-9-12(11)7-14/h2-5,11-12H,6-9H2,1H3/t11-,12+
InChIKeyYMFTXJQLVBDAMV-TXEJJXNPSA-N
MW203.29 g/mol
LogP2.08
Rot. Bonds1

About (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 166093672) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID166093672
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1ccc(N2C[C@H]3COC[C@H]3C2)cc1
InChIInChI=1S/C13H17NO/c1-10-2-4-13(5-3-10)14-6-11-8-15-9-12(11)7-14/h2-5,11-12H,6-9H2,1H3/t11-,12+
InChIKeyYMFTXJQLVBDAMV-TXEJJXNPSA-N
XLogP2.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
CID 95438756
6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142421850
5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)pyridin-2-amine
CID 145146754
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 170048881
5-(3-bromophenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170087706
(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
2-[6-methyl-4-(4-methylphenyl)morpholin-2-yl]propan-2-ol
CID 129268434
5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 135332485
(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 166093672) is (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is Cc1ccc(N2C[C@H]3COC[C@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is YMFTXJQLVBDAMV-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-2-4-13(5-3-10)14-6-11-8-15-9-12(11)7-14/h2-5,11-12H,6-9H2,1H3/t11-,12+.
What are the key properties of (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 203.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 166093672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).