(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one

C18H25NO2 — CID 11044401

IUPAC(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)/C=C/[C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-13(2)10-11-16-17(14(3)4)21-18(20)19(16)12-15-8-6-5-7-9-15/h5-11,13-14,16-17H,12H2,1-4H3/b11-10+/t16-,17-/m0/s1
InChIKeyJMRGYQAOLVVCOD-YOIRJEGESA-N
MW287.40 g/mol
LogP4.24
Rot. Bonds5

About (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one

(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11044401) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11044401
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)/C=C/[C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-13(2)10-11-16-17(14(3)4)21-18(20)19(16)12-15-8-6-5-7-9-15/h5-11,13-14,16-17H,12H2,1-4H3/b11-10+/t16-,17-/m0/s1
InChIKeyJMRGYQAOLVVCOD-YOIRJEGESA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 10993974
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate
CID 10906391
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(4S,5S)-3-benzyl-4-phenyl-5-[(Z)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 6871923
(4S,5S)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 15441175
(4R,5S)-5-methyl-4-(2-methylpropyl)-3-phenylmethoxy-1,3-oxazolidin-2-one
CID 131848700
(2R)-2-[(4S)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]propanal
CID 90414373
propan-2-yl (4R,5S)-3-benzyl-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylate
CID 139935300
(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
CID 56653265
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one (CID 11044401) is (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one is CC(C)/C=C/[C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JMRGYQAOLVVCOD-YOIRJEGESA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)10-11-16-17(14(3)4)21-18(20)19(16)12-15-8-6-5-7-9-15/h5-11,13-14,16-17H,12H2,1-4H3/b11-10+/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one?
(4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 287.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-benzyl-4-[(E)-3-methylbut-1-enyl]-5-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11044401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).