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

C23H19NO4 — CID 2756080

IUPAC3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
InChIKeyVODSFAVGEJUBHO-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.42
Rot. Bonds5

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

3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid (PubChem CID 2756080) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
PubChem CID2756080
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
InChIKeyVODSFAVGEJUBHO-UHFFFAOYSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The IUPAC name of 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid (CID 2756080) is 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The InChIKey is VODSFAVGEJUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c25-22(26)16-7-5-6-15(12-16)13-24-23(27)28-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26).
What are the key properties of 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid has a molecular weight of 373.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid is sourced from PubChem (CID 2756080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).