3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid

C24H21NO4 — CID 63794586

IUPAC3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid
SMILESO=C(NCCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO4/c26-23(27)17-7-5-6-16(14-17)12-13-25-24(28)29-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22H,12-13,15H2,(H,25,28)(H,26,27)
InChIKeyFGTVECXGDDJJFW-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.47
Rot. Bonds6

About 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid (PubChem CID 63794586) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid
PubChem CID63794586
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid
SMILESO=C(NCCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO4/c26-23(27)17-7-5-6-16(14-17)12-13-25-24(28)29-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22H,12-13,15H2,(H,25,28)(H,26,27)
InChIKeyFGTVECXGDDJJFW-UHFFFAOYSA-N
XLogP4.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid (CID 63794586) is 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid is O=C(NCCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid?
The InChIKey is FGTVECXGDDJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c26-23(27)17-7-5-6-16(14-17)12-13-25-24(28)29-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22H,12-13,15H2,(H,25,28)(H,26,27).
What are the key properties of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid?
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63794586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).