(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid

C12H13N3O4 — CID 166773309

IUPAC(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid
SMILESN#Cc1ccncc1OC[C@@H]1COCCN1C(=O)O
InChIInChI=1S/C12H13N3O4/c13-5-9-1-2-14-6-11(9)19-8-10-7-18-4-3-15(10)12(16)17/h1-2,6,10H,3-4,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyAQSVBIIGOSICGG-JTQLQIEISA-N
MW263.25 g/mol
LogP0.71
Rot. Bonds3

About (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid

(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid (PubChem CID 166773309) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid
PubChem CID166773309
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid
SMILESN#Cc1ccncc1OC[C@@H]1COCCN1C(=O)O
InChIInChI=1S/C12H13N3O4/c13-5-9-1-2-14-6-11(9)19-8-10-7-18-4-3-15(10)12(16)17/h1-2,6,10H,3-4,7-8H2,(H,16,17)/t10-/m0/s1
InChIKeyAQSVBIIGOSICGG-JTQLQIEISA-N
XLogP0.71
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid (CID 166773309) is (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid is N#Cc1ccncc1OC[C@@H]1COCCN1C(=O)O.
What is the InChIKey of (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid?
The InChIKey is AQSVBIIGOSICGG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O4/c13-5-9-1-2-14-6-11(9)19-8-10-7-18-4-3-15(10)12(16)17/h1-2,6,10H,3-4,7-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid?
(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166773309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).