1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol

C13H25NO2 — CID 126838413

IUPAC1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN1C[C@@H]2CCC[C@]2(CO)C1
InChIInChI=1S/C13H25NO2/c1-10(2)12(16)7-14-6-11-4-3-5-13(11,8-14)9-15/h10-12,15-16H,3-9H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyJBWZMVUWRSACOI-IAMFDIQRSA-N
MW227.35 g/mol
LogP1.10
Rot. Bonds4

About 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol

1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol (PubChem CID 126838413) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
PubChem CID126838413
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN1C[C@@H]2CCC[C@]2(CO)C1
InChIInChI=1S/C13H25NO2/c1-10(2)12(16)7-14-6-11-4-3-5-13(11,8-14)9-15/h10-12,15-16H,3-9H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyJBWZMVUWRSACOI-IAMFDIQRSA-N
XLogP1.10
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol with MolForge

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Related Compounds

(2-Methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanol
CID 84650229
1-(5-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propan-2-ol
CID 117878067
4-Cyclopentyl-1-methylpyrrolidin-3-ol
CID 140584519
(3R,4S)-4-cyclopentyl-1-methylpyrrolidin-3-ol
CID 140584555
2-[3a-(hydroxymethyl)-2-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]ethanol;ethane
CID 153580063
2-Methyl-3a-(propan-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 166818824
1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 172577629
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-cyclopentylpropan-2-ol
CID 103160158
1-Cyclopentyl-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 103160169
2-(2-hydroxyethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 104322407
2-(2-hydroxybutyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 104322414
2-(2-hydroxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 104322417

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol?
The IUPAC name of 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol (CID 126838413) is 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol is CC(C)C(O)CN1C[C@@H]2CCC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol?
The InChIKey is JBWZMVUWRSACOI-IAMFDIQRSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)12(16)7-14-6-11-4-3-5-13(11,8-14)9-15/h10-12,15-16H,3-9H2,1-2H3/t11-,12?,13+/m0/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol?
1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 126838413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).