3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid

C23H19NO4 — CID 22569039

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1C(=O)O
InChIInChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyPZBXPHGPGVUOMO-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.05
Rot. Bonds4

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid (PubChem CID 22569039) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
PubChem CID22569039
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1C(=O)O
InChIInChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyPZBXPHGPGVUOMO-UHFFFAOYSA-N
XLogP5.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
CID 165486133
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 165492389
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-(2-piperidin-4-ylphenyl)carbamate
CID 131725247

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid (CID 22569039) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid is Cc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1C(=O)O.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid?
The InChIKey is PZBXPHGPGVUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid has a molecular weight of 373.41 g/mol, XLogP of 5.05, 4 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)-2-methylbenzoic acid is sourced from PubChem (CID 22569039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).