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

C20H29NO5 — CID 146169722

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](C=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-16(14-25-20(21,4)5)11-17(12-22)24-13-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyAWSFMHHVBZPIBJ-IRXDYDNUSA-N
MW363.45 g/mol
LogP3.53
Rot. Bonds6

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

tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 146169722) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
PubChem CID146169722
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](C=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-16(14-25-20(21,4)5)11-17(12-22)24-13-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyAWSFMHHVBZPIBJ-IRXDYDNUSA-N
XLogP3.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-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-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
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)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
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-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11248124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate (CID 146169722) is tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C[C@@H](C=O)OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is AWSFMHHVBZPIBJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-16(14-25-20(21,4)5)11-17(12-22)24-13-15-9-7-6-8-10-15/h6-10,12,16-17H,11,13-14H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 146169722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).