ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H20FNO4 — CID 163211674

IUPACethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20FNO4/c1-5-16-9(14)8(6-7-12)13-10(15)17-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyOYLGWBLWKZLHJQ-QMMMGPOBSA-N
MW249.28 g/mol
LogP1.80
Rot. Bonds5

About ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 163211674) has the molecular formula C11H20FNO4 and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID163211674
Molecular FormulaC11H20FNO4
Molecular Weight249.28 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCF)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20FNO4/c1-5-16-9(14)8(6-7-12)13-10(15)17-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyOYLGWBLWKZLHJQ-QMMMGPOBSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl ((2S,3R)-2-methyl-4-oxooxetan-3-yl)carbamate
CID 46899796
tert-butyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 57523551
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
CID 11054918
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
(S)-2-((tert)-Butoxycarbonyl)amino)butanoic acid
CID 2755934
(2S,3R)-3-(tert-butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 7015770
tert-butyl N-((3R)-2-oxooxolan-3-yl)carbamate
CID 688319
tert-Butyl (tetrahydro-2-oxo-3-furanyl)carbamate
CID 3297380
tert-butyl N-[(2R,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 57523552
tert-Butyl (2R,3S)-2-methyl-4-oxooxetan-3-ylcarbamate
CID 24849149
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755936

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 163211674) is ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)[C@H](CCF)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OYLGWBLWKZLHJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20FNO4/c1-5-16-9(14)8(6-7-12)13-10(15)17-11(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 249.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 163211674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).