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

C11H17NO3 — CID 11735975

IUPAC(4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C11H17NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h5,7,9H,6H2,1-4H3/b8-5+/t9-/m1/s1
InChIKeyIDSFMBYUMPNLBH-WHXYTISESA-N
MW211.26 g/mol
LogP1.96
Rot. Bonds2

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

(4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11735975) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11735975
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C11H17NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h5,7,9H,6H2,1-4H3/b8-5+/t9-/m1/s1
InChIKeyIDSFMBYUMPNLBH-WHXYTISESA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 5702601
(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10242251
(4S)-3-(2-methylprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10442689
(4S)-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10954182
(4R)-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 11412761
(4S)-3-[(E)-5-methylhex-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11651639
3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one
CID 14972440
3-(2-Methylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 66799716
(4S)-3-(4,4,4-Trifluoro-2-butenoyl)-4beta-isopropyloxazolidine-2-one
CID 11776924
3-(1-Oxobut-2-enyl)-4-propan-2-yl-2-oxazolidinone
CID 13296267
4-Propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 13296274
(4S)-4-tert-butyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10443137

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11735975) is (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IDSFMBYUMPNLBH-WHXYTISESA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h5,7,9H,6H2,1-4H3/b8-5+/t9-/m1/s1.
What are the key properties of (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 211.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11735975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).