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

C14H25NO4 — CID 134835596

IUPACtert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@H](CO)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-6-9-5-10(8-16)12(18-4)11(9)7-15/h9-12,16H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyGNMUOZZDXSUEOS-NOOOWODRSA-N
MW271.36 g/mol
LogP1.50
Rot. Bonds2

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

tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 134835596) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID134835596
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCO[C@@H]1[C@H](CO)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-6-9-5-10(8-16)12(18-4)11(9)7-15/h9-12,16H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyGNMUOZZDXSUEOS-NOOOWODRSA-N
XLogP1.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 134835596) is tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CO[C@@H]1[C@H](CO)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is GNMUOZZDXSUEOS-NOOOWODRSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-6-9-5-10(8-16)12(18-4)11(9)7-15/h9-12,16H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,5S,6aS)-5-(hydroxymethyl)-4-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 134835596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).