7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate

C21H23NO4 — CID 175239648

IUPAC7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
SMILESNOC(=O)CCCCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4/c22-26-21(24)13-3-1-2-12-20(23)25-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19H,1-3,12-14,22H2
InChIKeyYVHZBDBCEXAYFK-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.71
Rot. Bonds8

About 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate

7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate (PubChem CID 175239648) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate.

Molecular Properties

Compound Name7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
PubChem CID175239648
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
SMILESNOC(=O)CCCCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4/c22-26-21(24)13-3-1-2-12-20(23)25-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19H,1-3,12-14,22H2
InChIKeyYVHZBDBCEXAYFK-UHFFFAOYSA-N
XLogP3.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate
CID 71142808
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
CID 23573686
CID 23573686
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
2-[1-[10-(9H-fluoren-9-ylmethoxy)-2,10-dioxodecyl]cyclopentyl]acetic acid
CID 162244816
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939
9H-fluoren-9-ylmethyl 4-[2-(2-methoxy-2-oxoethoxy)ethoxy]butanoate
CID 58238692
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175828147
(2S)-2-[[5-(9H-fluoren-9-ylmethoxy)-5-oxopentyl]amino]-3-sulfanylpropanoic acid
CID 154704337

Frequently Asked Questions

What is the IUPAC name of 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate?
The IUPAC name of 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate (CID 175239648) is 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate.
What is the SMILES notation for 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate?
The canonical SMILES for 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate is NOC(=O)CCCCCC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate?
The InChIKey is YVHZBDBCEXAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c22-26-21(24)13-3-1-2-12-20(23)25-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19H,1-3,12-14,22H2.
What are the key properties of 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate?
7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate has a molecular weight of 353.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate is sourced from PubChem (CID 175239648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).