1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid

C27H24FNO4 — CID 104889861

IUPAC1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCc2cc(F)ccc21
InChIInChI=1S/C27H24FNO4/c1-2-29(27(25(30)31)14-13-17-15-18(28)11-12-24(17)27)26(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,15,23H,2,13-14,16H2,1H3,(H,30,31)
InChIKeyJALDULYVNIMBMS-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.32
Rot. Bonds5

About 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid

1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid (PubChem CID 104889861) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid
PubChem CID104889861
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCc2cc(F)ccc21
InChIInChI=1S/C27H24FNO4/c1-2-29(27(25(30)31)14-13-17-15-18(28)11-12-24(17)27)26(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,15,23H,2,13-14,16H2,1H3,(H,30,31)
InChIKeyJALDULYVNIMBMS-UHFFFAOYSA-N
XLogP5.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluoro-2,3-dihydroindene-1-carboxylic acid
CID 170907405
1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449447
3-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-1-methylpiperidine-3-carboxylic acid
CID 103821509
1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 103875412
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 104982116
3-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 165469281
1-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-3-methoxycyclohexane-1-carboxylic acid
CID 106873175
4-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-3-methylpiperidine-4-carboxylic acid
CID 104930736
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylcyclobutane-1-carboxylic acid
CID 103563622
cis-(1S,2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 170917274

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid (CID 104889861) is 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCc2cc(F)ccc21.
What is the InChIKey of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is JALDULYVNIMBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-2-29(27(25(30)31)14-13-17-15-18(28)11-12-24(17)27)26(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,15,23H,2,13-14,16H2,1H3,(H,30,31).
What are the key properties of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-5-fluoro-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 104889861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).