1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid

C27H33NO4 — CID 107449447

IUPAC1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCCC(C(C)C)C1
InChIInChI=1S/C27H33NO4/c1-4-28(27(25(29)30)15-9-10-19(16-27)18(2)3)26(31)32-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,4,9-10,15-17H2,1-3H3,(H,29,30)
InChIKeyFGITYXYBWALMFL-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.93
Rot. Bonds6

About 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid

1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 107449447) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID107449447
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCCC(C(C)C)C1
InChIInChI=1S/C27H33NO4/c1-4-28(27(25(29)30)15-9-10-19(16-27)18(2)3)26(31)32-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,4,9-10,15-17H2,1-3H3,(H,29,30)
InChIKeyFGITYXYBWALMFL-UHFFFAOYSA-N
XLogP5.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid (CID 107449447) is 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCCC(C(C)C)C1.
What is the InChIKey of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is FGITYXYBWALMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-28(27(25(29)30)15-9-10-19(16-27)18(2)3)26(31)32-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,4,9-10,15-17H2,1-3H3,(H,29,30).
What are the key properties of 1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid?
1-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 435.56 g/mol, XLogP of 5.93, 6 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]-3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107449447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).