3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid

C22H17NO5 — CID 22569049

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17NO5/c24-20-10-9-13(21(25)26)11-19(20)23-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,24H,12H2,(H,23,27)(H,25,26)
InChIKeyYHVBZSPABQQKNR-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.45
Rot. Bonds4

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid (PubChem CID 22569049) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
PubChem CID22569049
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17NO5/c24-20-10-9-13(21(25)26)11-19(20)23-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,24H,12H2,(H,23,27)(H,25,26)
InChIKeyYHVBZSPABQQKNR-UHFFFAOYSA-N
XLogP4.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 168638822
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid (CID 22569049) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid is O=C(Nc1cc(C(=O)O)ccc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid?
The InChIKey is YHVBZSPABQQKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c24-20-10-9-13(21(25)26)11-19(20)23-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,24H,12H2,(H,23,27)(H,25,26).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid has a molecular weight of 375.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid is sourced from PubChem (CID 22569049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).