ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate

C11H22FNO3 — CID 103859840

IUPACethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate
SMILESCCOC(=O)C(F)C(C)N[C@H](CO)C(C)C
InChIInChI=1S/C11H22FNO3/c1-5-16-11(15)10(12)8(4)13-9(6-14)7(2)3/h7-10,13-14H,5-6H2,1-4H3/t8?,9-,10?/m1/s1
InChIKeyVMAJWBRRLVGGHT-HWOCKDDLSA-N
MW235.30 g/mol
LogP0.88
Rot. Bonds7

About ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate

ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate (PubChem CID 103859840) has the molecular formula C11H22FNO3 and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate
PubChem CID103859840
Molecular FormulaC11H22FNO3
Molecular Weight235.30 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate
SMILESCCOC(=O)C(F)C(C)N[C@H](CO)C(C)C
InChIInChI=1S/C11H22FNO3/c1-5-16-11(15)10(12)8(4)13-9(6-14)7(2)3/h7-10,13-14H,5-6H2,1-4H3/t8?,9-,10?/m1/s1
InChIKeyVMAJWBRRLVGGHT-HWOCKDDLSA-N
XLogP0.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanoate
CID 79250594
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R,3R,4R)-2-fluoro-3,4,5-trihydroxypentanoate
CID 131864124
(2S)-2-(1,1-dimethoxypropan-2-ylamino)-3-methylbutan-1-ol
CID 79254598
ethyl 3-[(1-hydroxy-3-methylbutan-2-yl)amino]propanoate
CID 79250354
ethyl 2-fluoro-3-[(2-methyl-2-methylsulfanylpropyl)amino]butanoate
CID 115774785
ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
CID 106160495
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
(1-hydroxy-3-methylpentan-2-yl)carbamic acid
CID 22242867
ethyl 2,3,5-trifluoropentanoate
CID 174529809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate?
The IUPAC name of ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate (CID 103859840) is ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate?
The canonical SMILES for ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate is CCOC(=O)C(F)C(C)N[C@H](CO)C(C)C.
What is the InChIKey of ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate?
The InChIKey is VMAJWBRRLVGGHT-HWOCKDDLSA-N. The full InChI is InChI=1S/C11H22FNO3/c1-5-16-11(15)10(12)8(4)13-9(6-14)7(2)3/h7-10,13-14H,5-6H2,1-4H3/t8?,9-,10?/m1/s1.
What are the key properties of ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate?
ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate has a molecular weight of 235.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanoate is sourced from PubChem (CID 103859840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).