3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid

C18H21ClN4O3 — CID 129415250

IUPAC3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCC[C@H](CCC(=O)O)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-12-17(20-21-23(12)15-7-3-2-6-14(15)19)18(26)22-10-4-5-13(11-22)8-9-16(24)25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyKYXDZSJPVKYPSE-CYBMUJFWSA-N
MW376.84 g/mol
LogP2.95
Rot. Bonds5

About 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 129415250) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID129415250
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCC[C@H](CCC(=O)O)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-12-17(20-21-23(12)15-7-3-2-6-14(15)19)18(26)22-10-4-5-13(11-22)8-9-16(24)25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyKYXDZSJPVKYPSE-CYBMUJFWSA-N
XLogP2.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
CID 75469060
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
CID 124611214
[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488163
(2R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 122140680
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120817403
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
N-[[1-[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methyl]acetamide
CID 126792461
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 129415250) is 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid is Cc1c(C(=O)N2CCC[C@H](CCC(=O)O)C2)nnn1-c1ccccc1Cl.
What is the InChIKey of 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is KYXDZSJPVKYPSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-12-17(20-21-23(12)15-7-3-2-6-14(15)19)18(26)22-10-4-5-13(11-22)8-9-16(24)25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 376.84 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 129415250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).