ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate

C12H21F2NO2S — CID 114224116

IUPACethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCC1CCCC(F)(F)C1
InChIInChI=1S/C12H21F2NO2S/c1-2-17-11(16)10(15)8-18-7-9-4-3-5-12(13,14)6-9/h9-10H,2-8,15H2,1H3
InChIKeyBYIFKOSUKJUMKT-UHFFFAOYSA-N
MW281.37 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate (PubChem CID 114224116) has the molecular formula C12H21F2NO2S and a molecular weight of 281.37 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
PubChem CID114224116
Molecular FormulaC12H21F2NO2S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Nameethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCC1CCCC(F)(F)C1
InChIInChI=1S/C12H21F2NO2S/c1-2-17-11(16)10(15)8-18-7-9-4-3-5-12(13,14)6-9/h9-10H,2-8,15H2,1H3
InChIKeyBYIFKOSUKJUMKT-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(3,3-difluorocyclobutyl)propanoate
CID 138987441
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109
2-amino-4-(3,3-difluorocyclohexyl)butanoic acid
CID 164530886
diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
CID 90081340
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
3-(2-chlorobutyl)-1,1-difluorocyclohexane
CID 126974576
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
1-(3,3-difluorocyclohexyl)-3-methylheptan-2-amine
CID 114246637
2-(3,3-difluorocyclohexyl)-1-(1-methoxycyclobutyl)ethanamine
CID 114224934
[1-(3,3-difluorocyclohexyl)-3-ethoxyhexan-2-yl]hydrazine
CID 114225995
ethyl 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate (CID 114224116) is ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCC1CCCC(F)(F)C1.
What is the InChIKey of ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate?
The InChIKey is BYIFKOSUKJUMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2S/c1-2-17-11(16)10(15)8-18-7-9-4-3-5-12(13,14)6-9/h9-10H,2-8,15H2,1H3.
What are the key properties of ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate has a molecular weight of 281.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate is sourced from PubChem (CID 114224116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).