tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H37N2O6P — CID 12062931

IUPACtert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N2O6P/c1-8-28-31(26,29-9-2)19(23-15-17-13-11-10-12-14-17)18-16-27-22(6,7)24(18)20(25)30-21(3,4)5/h10-14,18-19,23H,8-9,15-16H2,1-7H3/t18-,19-/m0/s1
InChIKeyGFSWFKJYVOJJHJ-OALUTQOASA-N
MW456.52 g/mol
LogP4.74
Rot. Bonds9

About tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 12062931) has the molecular formula C22H37N2O6P and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID12062931
Molecular FormulaC22H37N2O6P
Molecular Weight456.52 g/mol
Exact Mass456.24
IUPAC Nametert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N2O6P/c1-8-28-31(26,29-9-2)19(23-15-17-13-11-10-12-14-17)18-16-27-22(6,7)24(18)20(25)30-21(3,4)5/h10-14,18-19,23H,8-9,15-16H2,1-7H3/t18-,19-/m0/s1
InChIKeyGFSWFKJYVOJJHJ-OALUTQOASA-N
XLogP4.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
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)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 54598005
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-[(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
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
tert-butyl (4S)-4-[(2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59043343
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 12062931) is tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOP(=O)(OCC)[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GFSWFKJYVOJJHJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H37N2O6P/c1-8-28-31(26,29-9-2)19(23-15-17-13-11-10-12-14-17)18-16-27-22(6,7)24(18)20(25)30-21(3,4)5/h10-14,18-19,23H,8-9,15-16H2,1-7H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(S)-(benzylamino)-diethoxyphosphorylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 12062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).