3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid

C15H19NO2 — CID 67685683

IUPAC3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid
SMILESO=C(O)CCC1CCCC2c3ccccc3NC12
InChIInChI=1S/C15H19NO2/c17-14(18)9-8-10-4-3-6-12-11-5-1-2-7-13(11)16-15(10)12/h1-2,5,7,10,12,15-16H,3-4,6,8-9H2,(H,17,18)
InChIKeyOAGNTOBNEIPIGH-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.23
Rot. Bonds3

About 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid

3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid (PubChem CID 67685683) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid
PubChem CID67685683
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid
SMILESO=C(O)CCC1CCCC2c3ccccc3NC12
InChIInChI=1S/C15H19NO2/c17-14(18)9-8-10-4-3-6-12-11-5-1-2-7-13(11)16-15(10)12/h1-2,5,7,10,12,15-16H,3-4,6,8-9H2,(H,17,18)
InChIKeyOAGNTOBNEIPIGH-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid?
The IUPAC name of 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid (CID 67685683) is 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid is O=C(O)CCC1CCCC2c3ccccc3NC12.
What is the InChIKey of 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid?
The InChIKey is OAGNTOBNEIPIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c17-14(18)9-8-10-4-3-6-12-11-5-1-2-7-13(11)16-15(10)12/h1-2,5,7,10,12,15-16H,3-4,6,8-9H2,(H,17,18).
What are the key properties of 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid?
3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid is sourced from PubChem (CID 67685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).