(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid

C12H15BrN2O3 — CID 143633716

IUPAC(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](COc2cccnc2Br)C1
InChIInChI=1S/C12H15BrN2O3/c13-11-10(4-1-5-14-11)18-8-9-3-2-6-15(7-9)12(16)17/h1,4-5,9H,2-3,6-8H2,(H,16,17)/t9-/m0/s1
InChIKeyXAUFDCSUSMPQSQ-VIFPVBQESA-N
MW315.17 g/mol
LogP2.61
Rot. Bonds3

About (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid

(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 143633716) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID143633716
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](COc2cccnc2Br)C1
InChIInChI=1S/C12H15BrN2O3/c13-11-10(4-1-5-14-11)18-8-9-3-2-6-15(7-9)12(16)17/h1,4-5,9H,2-3,6-8H2,(H,16,17)/t9-/m0/s1
InChIKeyXAUFDCSUSMPQSQ-VIFPVBQESA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.61
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

3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103752797
3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 129020653
[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 163351634
(3S)-3-[(1-pyridin-2-ylindazol-3-yl)oxymethyl]piperidine-1-carboxylic acid
CID 150887676
N-(2,6-difluorophenyl)-3-(pyrimidin-2-yloxymethyl)piperidine-1-carboxamide
CID 138989107
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 163353514
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
N-tert-butyl-3-[(3-chloro-2-pyridinyl)oxymethyl]piperidine-1-carboxamide
CID 163353325
[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 163353270
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid (CID 143633716) is (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@H](COc2cccnc2Br)C1.
What is the InChIKey of (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is XAUFDCSUSMPQSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-11-10(4-1-5-14-11)18-8-9-3-2-6-15(7-9)12(16)17/h1,4-5,9H,2-3,6-8H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid?
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 315.17 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 143633716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).