[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid

C13H24BNO3 — CID 91867957

IUPAC[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid
SMILESCB(O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BNO3/c1-13(2,3)18-12(16)11-10-7-5-6-9(10)8-15(11)14(4)17/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyPMGKLDQJSOIVJB-GARJFASQSA-N
MW253.15 g/mol
LogP1.54
Rot. Bonds2

About [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid

[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid (PubChem CID 91867957) has the molecular formula C13H24BNO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid
PubChem CID91867957
Molecular FormulaC13H24BNO3
Molecular Weight253.15 g/mol
Exact Mass253.18
IUPAC Name[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid
SMILESCB(O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BNO3/c1-13(2,3)18-12(16)11-10-7-5-6-9(10)8-15(11)14(4)17/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyPMGKLDQJSOIVJB-GARJFASQSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 141277636
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 51441239
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 161467789
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
tert-butyl (3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 147356037
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 162695325
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The IUPAC name of [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid (CID 91867957) is [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid.
What is the SMILES notation for [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The canonical SMILES for [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid is CB(O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The InChIKey is PMGKLDQJSOIVJB-GARJFASQSA-N. The full InChI is InChI=1S/C13H24BNO3/c1-13(2,3)18-12(16)11-10-7-5-6-9(10)8-15(11)14(4)17/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid?
[(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid has a molecular weight of 253.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aR)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-methylborinic acid is sourced from PubChem (CID 91867957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).