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

C19H26ClNO4 — CID 138563026

IUPACtert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(OCc3cccc(O)c3Cl)C[C@H]2C1
InChIInChI=1S/C19H26ClNO4/c1-19(2,3)25-18(23)21-9-13-7-15(8-14(13)10-21)24-11-12-5-4-6-16(22)17(12)20/h4-6,13-15,22H,7-11H2,1-3H3/t13-,14+,15?
InChIKeyMKLJKSPUYAARTI-YIONKMFJSA-N
MW367.87 g/mol
LogP4.21
Rot. Bonds3

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

tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 138563026) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID138563026
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Nametert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(OCc3cccc(O)c3Cl)C[C@H]2C1
InChIInChI=1S/C19H26ClNO4/c1-19(2,3)25-18(23)21-9-13-7-15(8-14(13)10-21)24-11-12-5-4-6-16(22)17(12)20/h4-6,13-15,22H,7-11H2,1-3H3/t13-,14+,15?
InChIKeyMKLJKSPUYAARTI-YIONKMFJSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
CID 142482845
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CID 112547151
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
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tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
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tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 138563026) is tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-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-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(OCc3cccc(O)c3Cl)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is MKLJKSPUYAARTI-YIONKMFJSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-19(2,3)25-18(23)21-9-13-7-15(8-14(13)10-21)24-11-12-5-4-6-16(22)17(12)20/h4-6,13-15,22H,7-11H2,1-3H3/t13-,14+,15?.
What are the key properties of tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 367.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 138563026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).