(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H19ClF2N2O2 — CID 102037877

IUPAC(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-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)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClF2N2O2/c1-4-16(18,19)14(11-6-5-7-12(17)8-11)20-21-13(10(2)3)9-23-15(21)22/h4-8,10,13-14,20H,1,9H2,2-3H3/t13-,14-/m1/s1
InChIKeyXGRZUKDKPIAWLC-ZIAGYGMSSA-N
MW344.79 g/mol
LogP4.18
Rot. Bonds6

About (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102037877) has the molecular formula C16H19ClF2N2O2 and a molecular weight of 344.79 g/mol. Its IUPAC name is (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102037877
Molecular FormulaC16H19ClF2N2O2
Molecular Weight344.79 g/mol
Exact Mass344.11
IUPAC Name(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-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)c1cccc(Cl)c1
InChIInChI=1S/C16H19ClF2N2O2/c1-4-16(18,19)14(11-6-5-7-12(17)8-11)20-21-13(10(2)3)9-23-15(21)22/h4-8,10,13-14,20H,1,9H2,2-3H3/t13-,14-/m1/s1
InChIKeyXGRZUKDKPIAWLC-ZIAGYGMSSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[[(1R)-2,2-difluoro-1-(4-methoxyphenyl)but-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102037872
1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
CID 83381765
1-[1-(3-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazine
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(4S)-3-[(1S)-1-phenylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
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(4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-3-methylideneoxolan-2-one
CID 71665070
benzyl N-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]carbamate
CID 11346476
N-[1-(3-chlorophenyl)propyl]hex-5-en-2-amine
CID 113437828
1-(3-chlorophenyl)-N-methylbut-3-en-1-amine
CID 61380748
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]propan-2-amine
CID 58948569
(4S)-3-methyl-4-[(1S)-1-phenylbut-3-enyl]-1,3-oxazolidin-2-one
CID 59918948
(4R)-3-(4-fluoro-3-hydroxyphenyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58393515

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102037877) is (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-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)c1cccc(Cl)c1.
What is the InChIKey of (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XGRZUKDKPIAWLC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19ClF2N2O2/c1-4-16(18,19)14(11-6-5-7-12(17)8-11)20-21-13(10(2)3)9-23-15(21)22/h4-8,10,13-14,20H,1,9H2,2-3H3/t13-,14-/m1/s1.
What are the key properties of (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 344.79 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[(1R)-1-(3-chlorophenyl)-2,2-difluorobut-3-enyl]amino]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102037877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).