2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid

C16H18N4O4 — CID 166303132

IUPAC2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid
SMILESC[C@@H]1CO[C@@H](c2ccccc2)CN1C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C16H18N4O4/c1-11-10-24-14(12-5-3-2-4-6-12)8-20(11)16(23)13-7-19(18-17-13)9-15(21)22/h2-7,11,14H,8-10H2,1H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyKVHIYQJTRRFADR-BXUZGUMPSA-N
MW330.34 g/mol
LogP0.96
Rot. Bonds4

About 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid

2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid (PubChem CID 166303132) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid
PubChem CID166303132
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid
SMILESC[C@@H]1CO[C@@H](c2ccccc2)CN1C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C16H18N4O4/c1-11-10-24-14(12-5-3-2-4-6-12)8-20(11)16(23)13-7-19(18-17-13)9-15(21)22/h2-7,11,14H,8-10H2,1H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyKVHIYQJTRRFADR-BXUZGUMPSA-N
XLogP0.96
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid (CID 166303132) is 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid is C[C@@H]1CO[C@@H](c2ccccc2)CN1C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid?
The InChIKey is KVHIYQJTRRFADR-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-10-24-14(12-5-3-2-4-6-12)8-20(11)16(23)13-7-19(18-17-13)9-15(21)22/h2-7,11,14H,8-10H2,1H3,(H,21,22)/t11-,14-/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid?
2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 166303132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).