(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal

C18H25NO2 — CID 161101443

IUPAC(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal
SMILESCC(C)(C)N1[C@H](/C=C/C=O)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C18H25NO2/c1-17(2,3)19-15(12-9-13-20)16(21-18(19,4)5)14-10-7-6-8-11-14/h6-13,15-16H,1-5H3/b12-9+/t15-,16-/m1/s1
InChIKeyUIMCBBHQYJHFDA-IEWAYXNBSA-N
MW287.40 g/mol
LogP3.72
Rot. Bonds3

About (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal

(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal (PubChem CID 161101443) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal
PubChem CID161101443
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal
SMILESCC(C)(C)N1[C@H](/C=C/C=O)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C18H25NO2/c1-17(2,3)19-15(12-9-13-20)16(21-18(19,4)5)14-10-7-6-8-11-14/h6-13,15-16H,1-5H3/b12-9+/t15-,16-/m1/s1
InChIKeyUIMCBBHQYJHFDA-IEWAYXNBSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde
CID 18651250
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
(E)-3-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-enal
CID 22845978
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
2,2,3,4-tetramethyl-5-phenyl-1,3-oxazolidine
CID 68632441
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carbaldehyde
CID 71352528
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4R,5R)-4-[5-[(4R,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 123906235
tert-butyl (4R,5R)-4-[(E,5S)-5-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-1,3-oxazolidin-4-yl]-5-hydroxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopent-1-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 168852820
2-tert-butyl-3,3-dimethyl-4-phenyloxazetidine
CID 139903355
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 18651243
3-(2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl)propanal
CID 123711052

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal (CID 161101443) is (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal is CC(C)(C)N1[C@H](/C=C/C=O)[C@@H](c2ccccc2)OC1(C)C.
What is the InChIKey of (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal?
The InChIKey is UIMCBBHQYJHFDA-IEWAYXNBSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2,3)19-15(12-9-13-20)16(21-18(19,4)5)14-10-7-6-8-11-14/h6-13,15-16H,1-5H3/b12-9+/t15-,16-/m1/s1.
What are the key properties of (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal?
(E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal has a molecular weight of 287.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5R)-3-tert-butyl-2,2-dimethyl-5-phenyl-1,3-oxazolidin-4-yl]prop-2-enal is sourced from PubChem (CID 161101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).