(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid

C12H14ClFN2O3 — CID 137364287

IUPAC(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](COc2cnc(Cl)c(F)c2)C1
InChIInChI=1S/C12H14ClFN2O3/c13-11-10(14)4-9(5-15-11)19-7-8-2-1-3-16(6-8)12(17)18/h4-5,8H,1-3,6-7H2,(H,17,18)/t8-/m0/s1
InChIKeyFFTJYTLVLDEPTL-QMMMGPOBSA-N
MW288.71 g/mol
LogP2.64
Rot. Bonds3

About (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid

(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 137364287) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID137364287
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](COc2cnc(Cl)c(F)c2)C1
InChIInChI=1S/C12H14ClFN2O3/c13-11-10(14)4-9(5-15-11)19-7-8-2-1-3-16(6-8)12(17)18/h4-5,8H,1-3,6-7H2,(H,17,18)/t8-/m0/s1
InChIKeyFFTJYTLVLDEPTL-QMMMGPOBSA-N
XLogP2.64
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 137364358
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 67537426
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716
[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 70738185
(2-chloro-5-fluoro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 113347117
[4-[[(3R)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097554
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid (CID 137364287) is (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@H](COc2cnc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is FFTJYTLVLDEPTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c13-11-10(14)4-9(5-15-11)19-7-8-2-1-3-16(6-8)12(17)18/h4-5,8H,1-3,6-7H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 288.71 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137364287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).