9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate

C21H24N2O6 — CID 87235219

IUPAC9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate
SMILESCCCC(C(=O)OCC1c2ccccc2-c2ccccc21)C(N)(N)OOC(=O)O
InChIInChI=1S/C21H24N2O6/c1-2-7-18(21(22,23)29-28-20(25)26)19(24)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12,22-23H2,1H3,(H,25,26)
InChIKeyMQLQYHOWSJGUBG-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.96
Rot. Bonds8

About 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate

9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate (PubChem CID 87235219) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate
PubChem CID87235219
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate
SMILESCCCC(C(=O)OCC1c2ccccc2-c2ccccc21)C(N)(N)OOC(=O)O
InChIInChI=1S/C21H24N2O6/c1-2-7-18(21(22,23)29-28-20(25)26)19(24)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12,22-23H2,1H3,(H,25,26)
InChIKeyMQLQYHOWSJGUBG-UHFFFAOYSA-N
XLogP2.96
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2R)-2,6-diamino-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonyl)hexanoic acid
CID 166520056
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid
CID 57376495
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
CID 58785977
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate (CID 87235219) is 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate is CCCC(C(=O)OCC1c2ccccc2-c2ccccc21)C(N)(N)OOC(=O)O.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate?
The InChIKey is MQLQYHOWSJGUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-2-7-18(21(22,23)29-28-20(25)26)19(24)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12,22-23H2,1H3,(H,25,26).
What are the key properties of 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate?
9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate has a molecular weight of 400.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate is sourced from PubChem (CID 87235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).