9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid

C31H33N3O3 — CID 154359784

IUPAC9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESC[C@@H]1CN(c2nc3ccccc3o2)C[C@H](C)N1CCCCC1(C(=O)O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33N3O3/c1-21-19-33(30-32-27-15-7-8-16-28(27)37-30)20-22(2)34(21)18-10-9-17-31(29(35)36)25-13-5-3-11-23(25)24-12-4-6-14-26(24)31/h3-8,11-16,21-22H,9-10,17-20H2,1-2H3,(H,35,36)/t21-,22+
InChIKeyJFXVNNMUKJHMFN-SZPZYZBQSA-N
MW495.62 g/mol
LogP5.95
Rot. Bonds7

About 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid

9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid (PubChem CID 154359784) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid
PubChem CID154359784
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid
SMILESC[C@@H]1CN(c2nc3ccccc3o2)C[C@H](C)N1CCCCC1(C(=O)O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33N3O3/c1-21-19-33(30-32-27-15-7-8-16-28(27)37-30)20-22(2)34(21)18-10-9-17-31(29(35)36)25-13-5-3-11-23(25)24-12-4-6-14-26(24)31/h3-8,11-16,21-22H,9-10,17-20H2,1-2H3,(H,35,36)/t21-,22+
InChIKeyJFXVNNMUKJHMFN-SZPZYZBQSA-N
XLogP5.95
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
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 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The IUPAC name of 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid (CID 154359784) is 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid.
What is the SMILES notation for 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The canonical SMILES for 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid is C[C@@H]1CN(c2nc3ccccc3o2)C[C@H](C)N1CCCCC1(C(=O)O)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid?
The InChIKey is JFXVNNMUKJHMFN-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-21-19-33(30-32-27-15-7-8-16-28(27)37-30)20-22(2)34(21)18-10-9-17-31(29(35)36)25-13-5-3-11-23(25)24-12-4-6-14-26(24)31/h3-8,11-16,21-22H,9-10,17-20H2,1-2H3,(H,35,36)/t21-,22+.
What are the key properties of 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid?
9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2S,6R)-4-(1,3-benzoxazol-2-yl)-2,6-dimethylpiperazin-1-yl]butyl]fluorene-9-carboxylic acid is sourced from PubChem (CID 154359784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).