(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C19H25NO4 — CID 101068861

IUPAC(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C[C@@](C)(COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C19H25NO4/c1-5-19(4,13-23-11-15-9-7-6-8-10-15)17(21)20-16(14(2)3)12-24-18(20)22/h5-10,14,16H,1,11-13H2,2-4H3/t16-,19+/m1/s1
InChIKeyDSFKRAWNUWYAMG-APWZRJJASA-N
MW331.41 g/mol
LogP3.40
Rot. Bonds7

About (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101068861) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101068861
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C[C@@](C)(COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C19H25NO4/c1-5-19(4,13-23-11-15-9-7-6-8-10-15)17(21)20-16(14(2)3)12-24-18(20)22/h5-10,14,16H,1,11-13H2,2-4H3/t16-,19+/m1/s1
InChIKeyDSFKRAWNUWYAMG-APWZRJJASA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 70191737
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 46934599
benzyl N-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]carbamate
CID 11346476
(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 135323323
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
benzyl 1-[2-oxo-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethyl]cyclopentane-1-carboxylate
CID 10384724
(4R)-3-[(3S,4S)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22871830
3-(1-benzyl-4-methylpyrrolidine-3-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22912432
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101068861) is (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=C[C@@](C)(COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DSFKRAWNUWYAMG-APWZRJJASA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-19(4,13-23-11-15-9-7-6-8-10-15)17(21)20-16(14(2)3)12-24-18(20)22/h5-10,14,16H,1,11-13H2,2-4H3/t16-,19+/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 331.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101068861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).