4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid

C25H21NO4 — CID 154856826

IUPAC4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C25H21NO4/c27-24(28)17-11-9-16(10-12-17)18-13-26(14-18)25(29)30-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,28)
InChIKeyOLBLRNCEIHRUDH-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.73
Rot. Bonds4

About 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid

4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid (PubChem CID 154856826) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
PubChem CID154856826
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C25H21NO4/c27-24(28)17-11-9-16(10-12-17)18-13-26(14-18)25(29)30-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,28)
InChIKeyOLBLRNCEIHRUDH-UHFFFAOYSA-N
XLogP4.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 146081972
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 53395529
4-(4-chlorophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 155896987
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
(3S,4S)-3-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167735642
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 71311541

Frequently Asked Questions

What is the IUPAC name of 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid (CID 154856826) is 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1.
What is the InChIKey of 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid?
The InChIKey is OLBLRNCEIHRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c27-24(28)17-11-9-16(10-12-17)18-13-26(14-18)25(29)30-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,28).
What are the key properties of 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid?
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid is sourced from PubChem (CID 154856826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).