(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid

C16H18N4O3 — CID 124576815

IUPAC(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N4O3/c1-11-7-13(20-10-17-9-18-20)4-5-14(11)15(21)19-6-2-3-12(8-19)16(22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyPBAPDLQEMXAVBC-GFCCVEGCSA-N
MW314.35 g/mol
LogP1.51
Rot. Bonds3

About (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid

(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 124576815) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID124576815
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18N4O3/c1-11-7-13(20-10-17-9-18-20)4-5-14(11)15(21)19-6-2-3-12(8-19)16(22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyPBAPDLQEMXAVBC-GFCCVEGCSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169501
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
(3R)-1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 129381235
1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 126770633
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid (CID 124576815) is (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid is Cc1cc(-n2cncn2)ccc1C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is PBAPDLQEMXAVBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-7-13(20-10-17-9-18-20)4-5-14(11)15(21)19-6-2-3-12(8-19)16(22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid?
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124576815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).