(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid

C25H25NO4 — CID 22137590

IUPAC(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H25NO4/c27-24(28)12-6-1-7-18-13-15-26(16-14-18)25(29)30-17-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-12,18,23H,13-17H2,(H,27,28)/b7-1+,12-6+
InChIKeySNFLEVANWBDBQY-VIKAGGQVSA-N
MW403.48 g/mol
LogP4.84
Rot. Bonds5

About (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid

(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid (PubChem CID 22137590) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid
PubChem CID22137590
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H25NO4/c27-24(28)12-6-1-7-18-13-15-26(16-14-18)25(29)30-17-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-12,18,23H,13-17H2,(H,27,28)/b7-1+,12-6+
InChIKeySNFLEVANWBDBQY-VIKAGGQVSA-N
XLogP4.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
1-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 125423518
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9H-fluoren-9-ylmethyl 4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 106837102
3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-3,3-difluoropropanoic acid
CID 167724441

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid (CID 22137590) is (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C/C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid?
The InChIKey is SNFLEVANWBDBQY-VIKAGGQVSA-N. The full InChI is InChI=1S/C25H25NO4/c27-24(28)12-6-1-7-18-13-15-26(16-14-18)25(29)30-17-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-12,18,23H,13-17H2,(H,27,28)/b7-1+,12-6+.
What are the key properties of (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 22137590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).