(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C9H12FNO3 — CID 45080957

IUPAC(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(F)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C9H12FNO3/c1-5(2)7-4-14-9(13)11(7)8(12)6(3)10/h5,7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyZRCQTCOWFNRTJC-SSDOTTSWSA-N
MW201.20 g/mol
LogP1.47
Rot. Bonds2

About (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 45080957) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID45080957
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Name(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(F)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C9H12FNO3/c1-5(2)7-4-14-9(13)11(7)8(12)6(3)10/h5,7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyZRCQTCOWFNRTJC-SSDOTTSWSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.47
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-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
CID 102321018
2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
CID 5242505
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(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-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90706229

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 45080957) is (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is C=C(F)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZRCQTCOWFNRTJC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-5(2)7-4-14-9(13)11(7)8(12)6(3)10/h5,7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 201.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 45080957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).