(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde

C14H17NO2 — CID 134994070

IUPAC(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde
SMILESC=CCN1O[C@H](C)[C@@H](C=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-9-15-14(12-7-5-4-6-8-12)13(10-16)11(2)17-15/h3-8,10-11,13-14H,1,9H2,2H3/t11-,13-,14+/m1/s1
InChIKeyJDJPDYVWNVRUNH-BNOWGMLFSA-N
MW231.30 g/mol
LogP2.36
Rot. Bonds4

About (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde

(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 134994070) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID134994070
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde
SMILESC=CCN1O[C@H](C)[C@@H](C=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-9-15-14(12-7-5-4-6-8-12)13(10-16)11(2)17-15/h3-8,10-11,13-14H,1,9H2,2H3/t11-,13-,14+/m1/s1
InChIKeyJDJPDYVWNVRUNH-BNOWGMLFSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde (CID 134994070) is (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde is C=CCN1O[C@H](C)[C@@H](C=O)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is JDJPDYVWNVRUNH-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-9-15-14(12-7-5-4-6-8-12)13(10-16)11(2)17-15/h3-8,10-11,13-14H,1,9H2,2H3/t11-,13-,14+/m1/s1.
What are the key properties of (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde?
(3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-methyl-3-phenyl-2-prop-2-enyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 134994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).