benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H23F2NO5 — CID 11222491

IUPACbenzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO5/c1-4-24-15(22)18(19,20)10-14-12-26-17(2,3)21(14)16(23)25-11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-/m0/s1
InChIKeyWJHMIIIFZVFBJG-AWEZNQCLSA-N
MW371.38 g/mol
LogP3.35
Rot. Bonds6

About benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11222491) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11222491
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Namebenzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO5/c1-4-24-15(22)18(19,20)10-14-12-26-17(2,3)21(14)16(23)25-11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-/m0/s1
InChIKeyWJHMIIIFZVFBJG-AWEZNQCLSA-N
XLogP3.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
4-Oxazolidinepropanoic acid, 2,5-dioxo-, phenylmethyl ester, (4S)-
CID 9813894
diethyl N-benzyloxycarbonylglutamate
CID 10958661
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidinepropionic acid
CID 688249
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-glutamic acid gamma-benzyl ester
CID 7010606
Z-Pyr-OtBu
CID 10615573
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 49757938

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11222491) is benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(F)(F)C[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WJHMIIIFZVFBJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F2NO5/c1-4-24-15(22)18(19,20)10-14-12-26-17(2,3)21(14)16(23)25-11-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 371.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11222491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).