tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C21H28FNO5 — CID 96519651

IUPACtert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(CC(=O)O[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1F
InChIInChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-11-14-6-8-17(15(14)12-23)27-19(24)10-13-5-7-18(26-4)16(22)9-13/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3/t14-,15+,17+/m0/s1
InChIKeyNXAUULDUBRWCCS-ZMSDIMECSA-N
MW393.46 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 96519651) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID96519651
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Nametert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(CC(=O)O[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1F
InChIInChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-11-14-6-8-17(15(14)12-23)27-19(24)10-13-5-7-18(26-4)16(22)9-13/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3/t14-,15+,17+/m0/s1
InChIKeyNXAUULDUBRWCCS-ZMSDIMECSA-N
XLogP3.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-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 (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 96519651) is tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COc1ccc(CC(=O)O[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1F.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is NXAUULDUBRWCCS-ZMSDIMECSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-11-14-6-8-17(15(14)12-23)27-19(24)10-13-5-7-18(26-4)16(22)9-13/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3/t14-,15+,17+/m0/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 96519651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).