9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C20H16N2O4 — CID 25189352

IUPAC9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]C[C@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H16N2O4/c1-21-10-18-19(23)26-12-22(18)20(24)25-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2/t18-/m0/s1
InChIKeyPRCKCDWEEJRQOB-SFHVURJKSA-N
MW348.36 g/mol
LogP3.04
Rot. Bonds3

About 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 25189352) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID25189352
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]C[C@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H16N2O4/c1-21-10-18-19(23)26-12-22(18)20(24)25-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2/t18-/m0/s1
InChIKeyPRCKCDWEEJRQOB-SFHVURJKSA-N
XLogP3.04
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl (4S)-4-(ethoxymethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 121333131
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 102109507
9H-fluoren-9-ylmethyl (4S)-4-[(2-chlorophenoxy)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146517878
9H-fluoren-9-ylmethyl 4-[(2-fluorophenyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 165003020
9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 89396784
9H-fluoren-9-ylmethyl 4-[(3-bromophenyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 165022358
9H-fluoren-9-ylmethyl (4S)-4-[(3-hydroxy-3-methylbutoxy)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146517677
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 102109508
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 163652845
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(2-pyridin-3-ylethyl)-1,3-oxazolidine-3-carboxylate
CID 168737367
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 169024984
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 25189352) is 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is [C-]#[N+]C[C@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is PRCKCDWEEJRQOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-21-10-18-19(23)26-12-22(18)20(24)25-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2/t18-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4S)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25189352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).