(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one

C17H22F2N2O3 — CID 102037872

IUPAC(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC(F)(F)[C@H](NN1C(=O)OC[C@@H]1C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C17H22F2N2O3/c1-5-17(18,19)15(12-6-8-13(23-4)9-7-12)20-21-14(11(2)3)10-24-16(21)22/h5-9,11,14-15,20H,1,10H2,2-4H3/t14-,15-/m1/s1
InChIKeyZHDKRGAWEYIMIN-HUUCEWRRSA-N
MW340.37 g/mol
LogP3.54
Rot. Bonds7

About (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102037872) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102037872
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC(F)(F)[C@H](NN1C(=O)OC[C@@H]1C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C17H22F2N2O3/c1-5-17(18,19)15(12-6-8-13(23-4)9-7-12)20-21-14(11(2)3)10-24-16(21)22/h5-9,11,14-15,20H,1,10H2,2-4H3/t14-,15-/m1/s1
InChIKeyZHDKRGAWEYIMIN-HUUCEWRRSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102037877
(4S)-4-propan-2-yl-3-(propan-2-ylamino)-1,3-oxazolidin-2-one
CID 53359424
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
CID 102516314
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130274237
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
(4S)-3-[(4-methoxy-2-pyridinyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 72913100
(4R)-4-[(S)-chloro(phenyl)methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 132544961
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4S)-3-[4-[(4-methoxyphenyl)methoxy]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14176356
(4S)-3-[(2S)-2-[(S)-hydroxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11155436

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102037872) is (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one is C=CC(F)(F)[C@H](NN1C(=O)OC[C@@H]1C(C)C)c1ccc(OC)cc1.
What is the InChIKey of (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZHDKRGAWEYIMIN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-5-17(18,19)15(12-6-8-13(23-4)9-7-12)20-21-14(11(2)3)10-24-16(21)22/h5-9,11,14-15,20H,1,10H2,2-4H3/t14-,15-/m1/s1.
What are the key properties of (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 340.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102037872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).