(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C14H23NO3 — CID 101367509

IUPAC(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C14H23NO3/c1-8(2)10(5)12(16)15-11(9(3)4)14(6,7)18-13(15)17/h8-9,11H,5H2,1-4,6-7H3/t11-/m0/s1
InChIKeyCTGCRNUSIFJSAU-NSHDSACASA-N
MW253.34 g/mol
LogP2.98
Rot. Bonds3

About (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101367509) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101367509
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C14H23NO3/c1-8(2)10(5)12(16)15-11(9(3)4)14(6,7)18-13(15)17/h8-9,11H,5H2,1-4,6-7H3/t11-/m0/s1
InChIKeyCTGCRNUSIFJSAU-NSHDSACASA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062504
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849564
1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one
CID 101435614
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316690
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101367509) is (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is C=C(C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)C(C)C.
What is the InChIKey of (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CTGCRNUSIFJSAU-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-8(2)10(5)12(16)15-11(9(3)4)14(6,7)18-13(15)17/h8-9,11H,5H2,1-4,6-7H3/t11-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 253.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101367509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).