tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate

C19H27NO5 — CID 11727798

IUPACtert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C=O)[C@@H](COCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-15(11-21)16(24-19(20,4)5)13-23-12-14-9-7-6-8-10-14/h6-11,15-16H,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyPOHPLPSHKJVBCS-HZPDHXFCSA-N
MW349.43 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 11727798) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID11727798
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C=O)[C@@H](COCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-15(11-21)16(24-19(20,4)5)13-23-12-14-9-7-6-8-10-14/h6-11,15-16H,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyPOHPLPSHKJVBCS-HZPDHXFCSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
(2R)-2-[[(4S,5S)-4-(2,2-dimethyl-4-phenylmethoxybutyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]butanoic acid
CID 22882417
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359940
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate (CID 11727798) is tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C=O)[C@@H](COCc2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is POHPLPSHKJVBCS-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)25-17(22)20-15(11-21)16(24-19(20,4)5)13-23-12-14-9-7-6-8-10-14/h6-11,15-16H,12-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11727798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).