tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H31NO5S — CID 10927708

IUPACtert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5S/c1-14-8-10-16(11-9-14)28(25)15(2)12-18(23)17-13-26-21(6,7)22(17)19(24)27-20(3,4)5/h8-11,17-18,23H,2,12-13H2,1,3-7H3/t17-,18-,28+/m0/s1
InChIKeyCPNCBLZNTJFSAW-PCXSUYPWSA-N
MW409.55 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10927708) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10927708
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Nametert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5S/c1-14-8-10-16(11-9-14)28(25)15(2)12-18(23)17-13-26-21(6,7)22(17)19(24)27-20(3,4)5/h8-11,17-18,23H,2,12-13H2,1,3-7H3/t17-,18-,28+/m0/s1
InChIKeyCPNCBLZNTJFSAW-PCXSUYPWSA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177409416
tert-butyl (4R)-4-[(1S)-1-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154713206
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4R)-4-[(S)-hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 167435608
tert-butyl 4-[(1S)-4-amino-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91363979
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344420
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10927708) is tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C(C[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CPNCBLZNTJFSAW-PCXSUYPWSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-14-8-10-16(11-9-14)28(25)15(2)12-18(23)17-13-26-21(6,7)22(17)19(24)27-20(3,4)5/h8-11,17-18,23H,2,12-13H2,1,3-7H3/t17-,18-,28+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-1-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).