tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate

C27H35NO6 — CID 14523272

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](OCc2ccccc2)[C@@H](C=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C27H35NO6/c1-26(2,3)34-25(30)28-22(19-33-27(28,4)5)24(32-18-21-14-10-7-11-15-21)23(16-29)31-17-20-12-8-6-9-13-20/h6-16,22-24H,17-19H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXKSNJKBOADBLEA-VXNXHJTFSA-N
MW469.58 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 14523272) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
PubChem CID14523272
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](OCc2ccccc2)[C@@H](C=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C27H35NO6/c1-26(2,3)34-25(30)28-22(19-33-27(28,4)5)24(32-18-21-14-10-7-11-15-21)23(16-29)31-17-20-12-8-6-9-13-20/h6-16,22-24H,17-19H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXKSNJKBOADBLEA-VXNXHJTFSA-N
XLogP4.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
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-[(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-[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)-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 (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
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-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate (CID 14523272) is tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](OCc2ccccc2)[C@@H](C=O)OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is XKSNJKBOADBLEA-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H35NO6/c1-26(2,3)34-25(30)28-22(19-33-27(28,4)5)24(32-18-21-14-10-7-11-15-21)23(16-29)31-17-20-12-8-6-9-13-20/h6-16,22-24H,17-19H2,1-5H3/t22-,23+,24-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14523272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).