2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid

C10H18ClNO2 — CID 22803822

IUPAC2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid
SMILESCC[C@H]1CN(Cl)CC[C@H]1C(C)C(=O)O
InChIInChI=1S/C10H18ClNO2/c1-3-8-6-12(11)5-4-9(8)7(2)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)/t7?,8-,9-/m0/s1
InChIKeyGJHCZARRKQNIHC-NPPUSCPJSA-N
MW219.71 g/mol
LogP2.21
Rot. Bonds3

About 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid

2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid (PubChem CID 22803822) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid
PubChem CID22803822
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid
SMILESCC[C@H]1CN(Cl)CC[C@H]1C(C)C(=O)O
InChIInChI=1S/C10H18ClNO2/c1-3-8-6-12(11)5-4-9(8)7(2)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)/t7?,8-,9-/m0/s1
InChIKeyGJHCZARRKQNIHC-NPPUSCPJSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(1-aminoethyl)-3-ethylpiperidine-1-carboxylic acid
CID 166745692
2-[2-(hydroxymethyl)cyclohexyl]propanoic acid
CID 19848344
2-(4-amino-3-ethylpiperidin-1-yl)sulfonylpropanoic acid
CID 81457674
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
1-[(3S,4R)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581968
1-[(3R,4S)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581965
4-amino-3-ethylpiperidine-1-carboxylic acid
CID 90001260
carbonic acid;1,2-diethylcyclohexane
CID 70579518
(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
CID 124683616
methyl (3S,4S)-3-ethyl-4-(1-methoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
CID 101264638
2-(4-methylpiperidin-1-yl)pentanoic acid
CID 43866458
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid?
The IUPAC name of 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid (CID 22803822) is 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid is CC[C@H]1CN(Cl)CC[C@H]1C(C)C(=O)O.
What is the InChIKey of 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid?
The InChIKey is GJHCZARRKQNIHC-NPPUSCPJSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-3-8-6-12(11)5-4-9(8)7(2)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)/t7?,8-,9-/m0/s1.
What are the key properties of 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid?
2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid has a molecular weight of 219.71 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-chloro-3-ethylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 22803822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).