tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C20H25Cl2NO3 — CID 158684764

IUPACtert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(CC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIInChI=1S/C20H25Cl2NO3/c1-20(2,3)26-19(25)23-10-13-5-4-12(16(13)11-23)8-18(24)15-7-6-14(21)9-17(15)22/h6-7,9,12-13,16H,4-5,8,10-11H2,1-3H3
InChIKeyJTYRFWVMXJBWTF-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 158684764) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID158684764
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(CC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIInChI=1S/C20H25Cl2NO3/c1-20(2,3)26-19(25)23-10-13-5-4-12(16(13)11-23)8-18(24)15-7-6-14(21)9-17(15)22/h6-7,9,12-13,16H,4-5,8,10-11H2,1-3H3
InChIKeyJTYRFWVMXJBWTF-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 59536947
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CID 142582601
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
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CID 126417188
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (3aS,4R,6aR)-4-[(6-bromo-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89285234
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 158684764) is tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(CC(=O)c3ccc(Cl)cc3Cl)C2C1.
What is the InChIKey of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JTYRFWVMXJBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-20(2,3)26-19(25)23-10-13-5-4-12(16(13)11-23)8-18(24)15-7-6-14(21)9-17(15)22/h6-7,9,12-13,16H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 158684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).