2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid

C16H18N4O4 — CID 129469806

IUPAC2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
SMILESCc1cccc(-n2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)nn2)c1
InChIInChI=1S/C16H18N4O4/c1-11-3-2-4-12(7-11)20-9-14(17-18-20)16(23)19-5-6-24-10-13(19)8-15(21)22/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyIDTMXJOPPGSVQC-ZDUSSCGKSA-N
MW330.34 g/mol
LogP0.89
Rot. Bonds4

About 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid

2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid (PubChem CID 129469806) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
PubChem CID129469806
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
SMILESCc1cccc(-n2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)nn2)c1
InChIInChI=1S/C16H18N4O4/c1-11-3-2-4-12(7-11)20-9-14(17-18-20)16(23)19-5-6-24-10-13(19)8-15(21)22/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyIDTMXJOPPGSVQC-ZDUSSCGKSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690789
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
2-[4-(2-fluoro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 56892320
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
2-[(3R)-4-(1-phenyl-1,2,4-triazole-3-carbonyl)morpholin-3-yl]acetic acid
CID 129469902
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
ethyl 2-[4-(1-benzhydryltriazole-4-carbonyl)morpholin-3-yl]acetate
CID 45178950
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid (CID 129469806) is 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid is Cc1cccc(-n2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)nn2)c1.
What is the InChIKey of 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid?
The InChIKey is IDTMXJOPPGSVQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-3-2-4-12(7-11)20-9-14(17-18-20)16(23)19-5-6-24-10-13(19)8-15(21)22/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid?
2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid has a molecular weight of 330.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 129469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).