3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one

C14H18N2O2 — CID 102352883

IUPAC3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](NN1CCOC1=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O2/c1-3-4-13(12-7-5-11(2)6-8-12)15-16-9-10-18-14(16)17/h3,5-8,13,15H,1,4,9-10H2,2H3/t13-/m0/s1
InChIKeyKBVDTVPWKUCIFD-ZDUSSCGKSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds5

About 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one

3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one (PubChem CID 102352883) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
PubChem CID102352883
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](NN1CCOC1=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O2/c1-3-4-13(12-7-5-11(2)6-8-12)15-16-9-10-18-14(16)17/h3,5-8,13,15H,1,4,9-10H2,2H3/t13-/m0/s1
InChIKeyKBVDTVPWKUCIFD-ZDUSSCGKSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one (CID 102352883) is 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one is C=CC[C@H](NN1CCOC1=O)c1ccc(C)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
The InChIKey is KBVDTVPWKUCIFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-13(12-7-5-11(2)6-8-12)15-16-9-10-18-14(16)17/h3,5-8,13,15H,1,4,9-10H2,2H3/t13-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one?
3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-methylphenyl)but-3-enyl]amino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102352883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).