9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C26H31FN2O5 — CID 53254948

IUPAC9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCOCCN(CCOC)C(=O)[C@@H]1C[C@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31FN2O5/c1-32-13-11-28(12-14-33-2)25(30)24-15-18(27)16-29(24)26(31)34-17-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23-24H,11-17H2,1-2H3/t18-,24-/m0/s1
InChIKeyOVDBPZFRWKGERU-UUOWRZLLSA-N
MW470.54 g/mol
LogP3.47
Rot. Bonds9

About 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 53254948) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID53254948
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCOCCN(CCOC)C(=O)[C@@H]1C[C@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31FN2O5/c1-32-13-11-28(12-14-33-2)25(30)24-15-18(27)16-29(24)26(31)34-17-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23-24H,11-17H2,1-2H3/t18-,24-/m0/s1
InChIKeyOVDBPZFRWKGERU-UUOWRZLLSA-N
XLogP3.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
CID 10906114
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 153296870
cyclohexanamine;2-[9H-fluoren-9-ylmethoxycarbonyl(2-methoxyethyl)amino]acetic acid
CID 171935119
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 167995411

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 53254948) is 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is COCCN(CCOC)C(=O)[C@@H]1C[C@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OVDBPZFRWKGERU-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-32-13-11-28(12-14-33-2)25(30)24-15-18(27)16-29(24)26(31)34-17-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23-24H,11-17H2,1-2H3/t18-,24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S,4S)-2-[bis(2-methoxyethyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 53254948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).