9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate

C28H30N2O6 — CID 169024984

IUPAC9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC(=O)N1CCC(C[C@H]2C(=O)OCN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C28H30N2O6/c1-2-15-34-27(32)29-13-11-19(12-14-29)16-25-26(31)36-18-30(25)28(33)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-10,19,24-25H,1,11-18H2/t25-/m0/s1
InChIKeyWOXWEFZDWQSVPQ-VWLOTQADSA-N
MW490.56 g/mol
LogP4.55
Rot. Bonds6

About 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate

9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 169024984) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID169024984
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC(=O)N1CCC(C[C@H]2C(=O)OCN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C28H30N2O6/c1-2-15-34-27(32)29-13-11-19(12-14-29)16-25-26(31)36-18-30(25)28(33)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-10,19,24-25H,1,11-18H2/t25-/m0/s1
InChIKeyWOXWEFZDWQSVPQ-VWLOTQADSA-N
XLogP4.55
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-(isocyanomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 25189352
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
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl 3-hydroxypyrrolidine-1,2-dicarboxylate
CID 69050064
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 102109508
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 89396784
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(2-pyridin-3-ylethyl)-1,3-oxazolidine-3-carboxylate
CID 168737367
(2S,3S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methyl]oxolane-3-carboxylic acid
CID 178194311

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate (CID 169024984) is 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate is C=CCOC(=O)N1CCC(C[C@H]2C(=O)OCN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is WOXWEFZDWQSVPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-2-15-34-27(32)29-13-11-19(12-14-29)16-25-26(31)36-18-30(25)28(33)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-10,19,24-25H,1,11-18H2/t25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate?
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4S)-5-oxo-4-[(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 169024984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).