tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C18H23ClFNO3 — CID 170774019

IUPACtert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Oc3ccc(F)cc3Cl)C[C@H]2C1
InChIInChI=1S/C18H23ClFNO3/c1-18(2,3)24-17(22)21-9-11-6-14(7-12(11)10-21)23-16-5-4-13(20)8-15(16)19/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14?
InChIKeyKFTSQVBBJUVSLC-ONXXMXGDSA-N
MW355.84 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 170774019) has the molecular formula C18H23ClFNO3 and a molecular weight of 355.84 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID170774019
Molecular FormulaC18H23ClFNO3
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Oc3ccc(F)cc3Cl)C[C@H]2C1
InChIInChI=1S/C18H23ClFNO3/c1-18(2,3)24-17(22)21-9-11-6-14(7-12(11)10-21)23-16-5-4-13(20)8-15(16)19/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14?
InChIKeyKFTSQVBBJUVSLC-ONXXMXGDSA-N
XLogP4.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
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tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
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tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
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tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
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tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 170774019) is tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(Oc3ccc(F)cc3Cl)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is KFTSQVBBJUVSLC-ONXXMXGDSA-N. The full InChI is InChI=1S/C18H23ClFNO3/c1-18(2,3)24-17(22)21-9-11-6-14(7-12(11)10-21)23-16-5-4-13(20)8-15(16)19/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14?.
What are the key properties of tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 355.84 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 170774019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).