tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate

C22H35NO7S — CID 54598005

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](CCCOS(C)(=O)=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C22H35NO7S/c1-21(2,3)30-20(24)23-18(16-28-22(23,4)5)19(13-10-14-29-31(6,25)26)27-15-17-11-8-7-9-12-17/h7-9,11-12,18-19H,10,13-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyLTZXFNZJQBUTFD-RBUKOAKNSA-N
MW457.59 g/mol
LogP3.70
Rot. Bonds9

About tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 54598005) has the molecular formula C22H35NO7S and a molecular weight of 457.59 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
PubChem CID54598005
Molecular FormulaC22H35NO7S
Molecular Weight457.59 g/mol
Exact Mass457.21
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](CCCOS(C)(=O)=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C22H35NO7S/c1-21(2,3)30-20(24)23-18(16-28-22(23,4)5)19(13-10-14-29-31(6,25)26)27-15-17-11-8-7-9-12-17/h7-9,11-12,18-19H,10,13-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyLTZXFNZJQBUTFD-RBUKOAKNSA-N
XLogP3.70
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12062931
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277045
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 (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate (CID 54598005) is tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](CCCOS(C)(=O)=O)OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LTZXFNZJQBUTFD-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H35NO7S/c1-21(2,3)30-20(24)23-18(16-28-22(23,4)5)19(13-10-14-29-31(6,25)26)27-15-17-11-8-7-9-12-17/h7-9,11-12,18-19H,10,13-16H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 54598005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).