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

C12H20FNO3 — CID 167431553

IUPACtert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)[C@H](F)[C@H]2C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyIDQUWMJHPWCMRH-UTINFBMNSA-N
MW245.29 g/mol
LogP1.57
Rot. Bonds

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

tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 167431553) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID167431553
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)[C@H](F)[C@H]2C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyIDQUWMJHPWCMRH-UTINFBMNSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 167431553) is tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)[C@H](F)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is IDQUWMJHPWCMRH-UTINFBMNSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,5R,6aS)-4-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 167431553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).