6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid

C16H28N2O3 — CID 102893159

IUPAC6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)C1NCC2CCCC21)CCC(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-11(6-7-14(19)20)8-9-17-16(21)15-13-5-3-4-12(13)10-18-15/h11-13,15,18H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyBBFRGCUMOQDAKU-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.77
Rot. Bonds8

About 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid

6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid (PubChem CID 102893159) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid
PubChem CID102893159
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)C1NCC2CCCC21)CCC(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-11(6-7-14(19)20)8-9-17-16(21)15-13-5-3-4-12(13)10-18-15/h11-13,15,18H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyBBFRGCUMOQDAKU-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid?
The IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid (CID 102893159) is 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid?
The canonical SMILES for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid is CCC(CCNC(=O)C1NCC2CCCC21)CCC(=O)O.
What is the InChIKey of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid?
The InChIKey is BBFRGCUMOQDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-11(6-7-14(19)20)8-9-17-16(21)15-13-5-3-4-12(13)10-18-15/h11-13,15,18H,2-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid?
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-ethylhexanoic acid is sourced from PubChem (CID 102893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).