benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H25NO5 — CID 11537097

IUPACbenzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](O)C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-12(19)9-15(20)14-11-23-17(2,3)18(14)16(21)22-10-13-7-5-4-6-8-13/h4-8,12,14-15,19-20H,9-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyHZPXCBIWRIBPSL-VHDGCEQUSA-N
MW323.39 g/mol
LogP1.89
Rot. Bonds5

About benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11537097) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11537097
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namebenzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](O)C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-12(19)9-15(20)14-11-23-17(2,3)18(14)16(21)22-10-13-7-5-4-6-8-13/h4-8,12,14-15,19-20H,9-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyHZPXCBIWRIBPSL-VHDGCEQUSA-N
XLogP1.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163
benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101153021
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101170009
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11537097) is benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H](O)C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HZPXCBIWRIBPSL-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12(19)9-15(20)14-11-23-17(2,3)18(14)16(21)22-10-13-7-5-4-6-8-13/h4-8,12,14-15,19-20H,9-11H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11537097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).