tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C13H21NO3 — CID 90755719

IUPACtert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC2C[C@H]1CO
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14/h4,6,9-11,15H,5,7-8H2,1-3H3/t9?,10-,11?/m0/s1
InChIKeyQNQLXSIKNNSDKV-YVNMAJEFSA-N
MW239.31 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 90755719) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID90755719
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC2C[C@H]1CO
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14/h4,6,9-11,15H,5,7-8H2,1-3H3/t9?,10-,11?/m0/s1
InChIKeyQNQLXSIKNNSDKV-YVNMAJEFSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 90755719) is tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C2C=CCC2C[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is QNQLXSIKNNSDKV-YVNMAJEFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10(8-15)7-9-5-4-6-11(9)14/h4,6,9-11,15H,5,7-8H2,1-3H3/t9?,10-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 90755719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).