(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid

C13H14N4O4 — CID 125120375

IUPAC(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid
SMILESCn1nnc2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21
InChIInChI=1S/C13H14N4O4/c1-16-10-3-2-8(6-9(10)14-15-16)12(18)17-4-5-21-11(7-17)13(19)20/h2-3,6,11H,4-5,7H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyBSMHFVFZYDAFBH-NSHDSACASA-N
MW290.28 g/mol
LogP-0.11
Rot. Bonds2

About (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid

(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid (PubChem CID 125120375) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid
PubChem CID125120375
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid
SMILESCn1nnc2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21
InChIInChI=1S/C13H14N4O4/c1-16-10-3-2-8(6-9(10)14-15-16)12(18)17-4-5-21-11(7-17)13(19)20/h2-3,6,11H,4-5,7H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyBSMHFVFZYDAFBH-NSHDSACASA-N
XLogP-0.11
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclobutylmorpholin-4-yl)-(1-methylbenzotriazol-5-yl)methanone
CID 128716633
(2R)-4-(1-ethylbenzimidazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124953688
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 96996923
N-methyl-1-(1-methylbenzotriazole-5-carbonyl)azetidine-3-carboxamide
CID 136532075
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124698579
4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholine-2-carboxamide
CID 49418952
(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid
CID 125120774
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 96500738
4-[3-(difluoromethoxy)-4-methoxybenzoyl]morpholine-2-carboxylic acid
CID 119238801
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid (CID 125120375) is (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid is Cn1nnc2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21.
What is the InChIKey of (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is BSMHFVFZYDAFBH-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-10-3-2-8(6-9(10)14-15-16)12(18)17-4-5-21-11(7-17)13(19)20/h2-3,6,11H,4-5,7H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid?
(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 125120375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).