(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride

C9H16ClF2NO2 — CID 138958473

IUPAC(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H15F2NO2.ClH/c10-9(11)3-1-6(2-4-9)5-7(12)8(13)14;/h6-7H,1-5,12H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyMAJOAEKSMAWTQS-FJXQXJEOSA-N
MW243.68 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride (PubChem CID 138958473) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
PubChem CID138958473
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Name(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H15F2NO2.ClH/c10-9(11)3-1-6(2-4-9)5-7(12)8(13)14;/h6-7H,1-5,12H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyMAJOAEKSMAWTQS-FJXQXJEOSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-cyclopropylpropanoic acid
CID 519178
2-amino-3-(3,3-difluorocyclopentyl)propanamide
CID 130487339
(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
N-[2-amino-3-(4,4-difluorocyclohexyl)propyl]-N-methylcarbamate
CID 154458537
(2S)-2-amino-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanoic acid
CID 177277776
3-amino-4-(3,3-difluorocyclobutyl)butan-2-one
CID 142882728
2-amino-3-(1-ethylpiperidin-4-yl)propanoic acid
CID 83983041
(2S)-2-amino-3-cyclopropylpropanoic acid;(3S)-3-(cyclopropylmethyl)pentan-2-one
CID 159347857
2-amino-4-(3,3-difluorocyclohexyl)butanoic acid
CID 164530886
methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
2-amino-3-(3-nitrosocyclohexyl)propanoic acid
CID 170636643
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride (CID 138958473) is (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride is Cl.N[C@@H](CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride?
The InChIKey is MAJOAEKSMAWTQS-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H15F2NO2.ClH/c10-9(11)3-1-6(2-4-9)5-7(12)8(13)14;/h6-7H,1-5,12H2,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride has a molecular weight of 243.68 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride is sourced from PubChem (CID 138958473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).