9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate

C22H22N2O2 — CID 172529157

IUPAC9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(C#N)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H22N2O2/c1-2-22(14-23)11-12-24(15-22)21(25)26-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20H,2,11-13,15H2,1H3
InChIKeyAIHVISGEIRMZNK-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.56
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate (PubChem CID 172529157) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate
PubChem CID172529157
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(C#N)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H22N2O2/c1-2-22(14-23)11-12-24(15-22)21(25)26-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20H,2,11-13,15H2,1H3
InChIKeyAIHVISGEIRMZNK-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 154879025
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
9H-fluoren-9-ylmethyl (3R,4R)-3-ethyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 175821641
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,3-dimethylpiperidine-4-carboxylic acid
CID 167717175
9H-fluoren-9-ylmethyl 3-carbamoyl-3-hydroxypiperidine-1-carboxylate
CID 130560080
9H-fluoren-9-ylmethyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183653
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
9H-fluoren-9-ylmethyl (3S)-3-methyl-3-prop-2-enylpiperidine-1-carboxylate
CID 89369729
9H-fluoren-9-ylmethyl 3-hydroxy-3-(methoxymethyl)azetidine-1-carboxylate
CID 130962442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate (CID 172529157) is 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate is CCC1(C#N)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is AIHVISGEIRMZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-22(14-23)11-12-24(15-22)21(25)26-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20H,2,11-13,15H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 172529157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).