tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C20H27Cl2NO2 — CID 141279673

IUPACtert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCCC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2NO2/c1-5-13-8-15-11-23(18(24)25-19(2,3)4)12-20(15,10-13)14-6-7-16(21)17(22)9-14/h6-7,9,13,15H,5,8,10-12H2,1-4H3/t13?,15-,20+/m1/s1
InChIKeyRPKVXZHPFPIRPU-LTWKLWEGSA-N
MW384.35 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 141279673) has the molecular formula C20H27Cl2NO2 and a molecular weight of 384.35 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID141279673
Molecular FormulaC20H27Cl2NO2
Molecular Weight384.35 g/mol
Exact Mass383.14
IUPAC Nametert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCCC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2NO2/c1-5-13-8-15-11-23(18(24)25-19(2,3)4)12-20(15,10-13)14-6-7-16(21)17(22)9-14/h6-7,9,13,15H,5,8,10-12H2,1-4H3/t13?,15-,20+/m1/s1
InChIKeyRPKVXZHPFPIRPU-LTWKLWEGSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 66837713
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
tert-butyl 1-(3,4-dichlorophenyl)-6-[(Z)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87173597
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833359
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90845679
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 141279668
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 141279673) is tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CCC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is RPKVXZHPFPIRPU-LTWKLWEGSA-N. The full InChI is InChI=1S/C20H27Cl2NO2/c1-5-13-8-15-11-23(18(24)25-19(2,3)4)12-20(15,10-13)14-6-7-16(21)17(22)9-14/h6-7,9,13,15H,5,8,10-12H2,1-4H3/t13?,15-,20+/m1/s1.
What are the key properties of tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 141279673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).