(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole

C15H19NO3 — CID 99938489

IUPAC(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole
SMILESCC[C@H]1C=CCN1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-12-5-4-6-16(12)9-11-7-13(17-2)15-14(8-11)18-10-19-15/h4-5,7-8,12H,3,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAFDPZYRPQDJEMK-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole

(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole (PubChem CID 99938489) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole
PubChem CID99938489
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole
SMILESCC[C@H]1C=CCN1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-12-5-4-6-16(12)9-11-7-13(17-2)15-14(8-11)18-10-19-15/h4-5,7-8,12H,3,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAFDPZYRPQDJEMK-LBPRGKRZSA-N
XLogP2.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 56718210
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
(1S,8aS)-1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124796425
1-cyclohexyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 3417803
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1161062
(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95861990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole?
The IUPAC name of (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole (CID 99938489) is (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole.
What is the SMILES notation for (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole?
The canonical SMILES for (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole is CC[C@H]1C=CCN1Cc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole?
The InChIKey is AFDPZYRPQDJEMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-12-5-4-6-16(12)9-11-7-13(17-2)15-14(8-11)18-10-19-15/h4-5,7-8,12H,3,6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole?
(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole has a molecular weight of 261.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole is sourced from PubChem (CID 99938489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).