acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

C16H31FN2O5 — CID 154918982

IUPACacetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCCCF)C2
InChIInChI=1S/C12H23FN2O.2C2H4O2/c13-4-2-1-3-5-15-7-11-6-14-8-12(11,9-15)10-16;2*1-2(3)4/h11,14,16H,1-10H2;2*1H3,(H,3,4)
InChIKeyHISLORJBNWEIOA-UHFFFAOYSA-N
MW350.43 g/mol
LogP0.82
Rot. Bonds6

About acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154918982) has the molecular formula C16H31FN2O5 and a molecular weight of 350.43 g/mol. Its IUPAC name is acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Nameacetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154918982
Molecular FormulaC16H31FN2O5
Molecular Weight350.43 g/mol
Exact Mass350.22
IUPAC Nameacetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCCCF)C2
InChIInChI=1S/C12H23FN2O.2C2H4O2/c13-4-2-1-3-5-15-7-11-6-14-8-12(11,9-15)10-16;2*1-2(3)4/h11,14,16H,1-10H2;2*1H3,(H,3,4)
InChIKeyHISLORJBNWEIOA-UHFFFAOYSA-N
XLogP0.82
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 154918982) is acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is CC(=O)O.CC(=O)O.OCC12CNCC1CN(CCCCCF)C2.
What is the InChIKey of acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is HISLORJBNWEIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O.2C2H4O2/c13-4-2-1-3-5-15-7-11-6-14-8-12(11,9-15)10-16;2*1-2(3)4/h11,14,16H,1-10H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 350.43 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[5-(5-fluoropentyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154918982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).