1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C35H55BrN4O4 — CID 163811476

IUPAC1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC.CC(C)(C)OC(=O)N1CC2CNCC2C1.CCOc1ccc(Br)cc1.CCOc1ccc(N2CC3CNCC3C2)cc1
InChIInChI=1S/C14H20N2O.C11H20N2O2.C8H9BrO.C2H6/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-2-10-8-5-3-7(9)4-6-8;1-2/h3-6,11-12,15H,2,7-10H2,1H3;8-9,12H,4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyNNQUOGKINIGTMJ-UHFFFAOYSA-N
MW675.75 g/mol
LogP6.69
Rot. Bonds5

About 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 163811476) has the molecular formula C35H55BrN4O4 and a molecular weight of 675.75 g/mol. Its IUPAC name is 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID163811476
Molecular FormulaC35H55BrN4O4
Molecular Weight675.75 g/mol
Exact Mass674.34
IUPAC Name1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC.CC(C)(C)OC(=O)N1CC2CNCC2C1.CCOc1ccc(Br)cc1.CCOc1ccc(N2CC3CNCC3C2)cc1
InChIInChI=1S/C14H20N2O.C11H20N2O2.C8H9BrO.C2H6/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-2-10-8-5-3-7(9)4-6-8;1-2/h3-6,11-12,15H,2,7-10H2,1H3;8-9,12H,4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3
InChIKeyNNQUOGKINIGTMJ-UHFFFAOYSA-N
XLogP6.69
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 153372270
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
CID 68761500
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155777516
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl 2-[7-[(2-methylpropan-2-yl)oxy]-9-oxofluoren-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 57439873
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 163811476) is 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC.CC(C)(C)OC(=O)N1CC2CNCC2C1.CCOc1ccc(Br)cc1.CCOc1ccc(N2CC3CNCC3C2)cc1.
What is the InChIKey of 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NNQUOGKINIGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C11H20N2O2.C8H9BrO.C2H6/c1-2-17-14-5-3-13(4-6-14)16-9-11-7-15-8-12(11)10-16;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-2-10-8-5-3-7(9)4-6-8;1-2/h3-6,11-12,15H,2,7-10H2,1H3;8-9,12H,4-7H2,1-3H3;3-6H,2H2,1H3;1-2H3.
What are the key properties of 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 675.75 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163811476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).