3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid

C16H20N4O3 — CID 124698579

IUPAC3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
SMILESCn1nnc2cc(C(=O)N3CCC[C@@H](CCC(=O)O)C3)ccc21
InChIInChI=1S/C16H20N4O3/c1-19-14-6-5-12(9-13(14)17-18-19)16(23)20-8-2-3-11(10-20)4-7-15(21)22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyODCVTINEOKZPFP-NSHDSACASA-N
MW316.36 g/mol
LogP1.69
Rot. Bonds4

About 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid

3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 124698579) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID124698579
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
SMILESCn1nnc2cc(C(=O)N3CCC[C@@H](CCC(=O)O)C3)ccc21
InChIInChI=1S/C16H20N4O3/c1-19-14-6-5-12(9-13(14)17-18-19)16(23)20-8-2-3-11(10-20)4-7-15(21)22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyODCVTINEOKZPFP-NSHDSACASA-N
XLogP1.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[(3S)-1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124697707
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid
CID 125120375
(2-cyclobutylmorpholin-4-yl)-(1-methylbenzotriazol-5-yl)methanone
CID 128716633
3-[1-[4-methoxy-3-(tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
CID 120536453
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 96500738
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid (CID 124698579) is 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid is Cn1nnc2cc(C(=O)N3CCC[C@@H](CCC(=O)O)C3)ccc21.
What is the InChIKey of 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is ODCVTINEOKZPFP-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-14-6-5-12(9-13(14)17-18-19)16(23)20-8-2-3-11(10-20)4-7-15(21)22/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124698579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).