(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C23H22N2O6 — CID 54555867

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C23H22N2O6/c26-20-11-12-21(27)25(20)31-22(28)10-5-13-24-23(29)30-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11-12,19,26-27H,5,10,13-14H2,(H,24,29)
InChIKeyZNDBQFSSUXFLDN-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.17
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 54555867) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID54555867
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C23H22N2O6/c26-20-11-12-21(27)25(20)31-22(28)10-5-13-24-23(29)30-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11-12,19,26-27H,5,10,13-14H2,(H,24,29)
InChIKeyZNDBQFSSUXFLDN-UHFFFAOYSA-N
XLogP3.17
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 9H-fluoren-9-ylmethyl carbonate
CID 53823034
[3-(9H-fluoren-9-ylmethyl)-2,5-dihydroxypyrrol-1-yl] hydrogen carbonate
CID 54052342
[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate
CID 90686258
(2,5-dihydroxypyrrol-1-yl) 2-(9H-fluoren-9-yl)ethyl carbonate
CID 53657630
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 53768654
(2,5-Dihydroxypyrrol-1-yl) 5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoate
CID 53834224
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 53947805
(2,5-dihydroxypyrrol-1-yl) 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetate
CID 53967457
(2,5-dihydroxypyrrol-1-yl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 54003204
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54059606
(2,5-dihydroxypyrrol-1-yl) (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54059607
(2,5-Dihydroxypyrrol-1-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54059608

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 54555867) is (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is O=C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is ZNDBQFSSUXFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c26-20-11-12-21(27)25(20)31-22(28)10-5-13-24-23(29)30-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,11-12,19,26-27H,5,10,13-14H2,(H,24,29).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 422.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54555867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).