4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid

C28H25NO6 — CID 10254180

IUPAC4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H25NO6/c30-26(31)19-13-11-18(12-14-19)16-34-27(32)25-10-5-15-29(25)28(33)35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,30,31)/t25-/m0/s1
InChIKeyZVBHKFKAFZIBHL-VWLOTQADSA-N
MW471.51 g/mol
LogP4.84
Rot. Bonds6

About 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid

4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid (PubChem CID 10254180) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
PubChem CID10254180
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H25NO6/c30-26(31)19-13-11-18(12-14-19)16-34-27(32)25-10-5-15-29(25)28(33)35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,30,31)/t25-/m0/s1
InChIKeyZVBHKFKAFZIBHL-VWLOTQADSA-N
XLogP4.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
2-O-[[3,5-di(docosoxy)phenyl]methyl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 156649313
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
CID 174237370
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid (CID 10254180) is 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid?
The InChIKey is ZVBHKFKAFZIBHL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25NO6/c30-26(31)19-13-11-18(12-14-19)16-34-27(32)25-10-5-15-29(25)28(33)35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,30,31)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid?
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 10254180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).