ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate

C11H19F2NO2 — CID 121426455

IUPACethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate
SMILESCCOC(=O)C[C@@H](N)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-2-16-10(15)7-9(14)8-3-5-11(12,13)6-4-8/h8-9H,2-7,14H2,1H3/t9-/m1/s1
InChIKeyIZDPVDFWEFOMOC-SECBINFHSA-N
MW235.27 g/mol
LogP2.09
Rot. Bonds4

About ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate

ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate (PubChem CID 121426455) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate
PubChem CID121426455
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nameethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate
SMILESCCOC(=O)C[C@@H](N)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-2-16-10(15)7-9(14)8-3-5-11(12,13)6-4-8/h8-9H,2-7,14H2,1H3/t9-/m1/s1
InChIKeyIZDPVDFWEFOMOC-SECBINFHSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride
CID 2724641
Ethyl 2-amino-3-cyclohexylpropanoate hydrochloride
CID 11287788
Ethyl trans-2-(4-Aminocyclohexyl)acetate Hydrochloride
CID 12603945
Methyl 3-amino-3-cyclohexylpropanoate hydrochloride
CID 21845158
Ethyl 2-amino-2-cyclohexylacetate hydrochloride
CID 22492156
methyl (1R,2S)-2-aminocyclohexanecarboxylate
CID 24751169
ethyl (2S)-2-amino-3-cyclohexylpropanoate hydrochloride
CID 67876797
methyl (3S)-3-amino-3-cyclohexylpropanoate hydrochloride
CID 70346978
methyl (1R,2R)-2-aminocyclohexane-1-carboxylate hydrochloride
CID 71433315
Methyl 2-aminocyclohexane-1-carboxylate hydrochloride
CID 75485442
rac-methyl (1R,2R)-2-aminocyclohexane-1-carboxylate hydrochloride
CID 91754378
Ethyl 2-(4-aminocyclohexyl)acetate
CID 3573480

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate (CID 121426455) is ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate is CCOC(=O)C[C@@H](N)C1CCC(F)(F)CC1.
What is the InChIKey of ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate?
The InChIKey is IZDPVDFWEFOMOC-SECBINFHSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-2-16-10(15)7-9(14)8-3-5-11(12,13)6-4-8/h8-9H,2-7,14H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate?
ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate has a molecular weight of 235.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate is sourced from PubChem (CID 121426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).