(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid

C16H19N3O3 — CID 122107141

IUPAC(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid
SMILESCn1nc(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc21
InChIInChI=1S/C16H19N3O3/c1-18-14-7-3-2-6-12(14)13(17-18)9-15(20)19-8-4-5-11(10-19)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyRDBJCPPNGYKTSK-NSHDSACASA-N
MW301.35 g/mol
LogP1.44
Rot. Bonds3

About (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122107141) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122107141
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid
SMILESCn1nc(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc21
InChIInChI=1S/C16H19N3O3/c1-18-14-7-3-2-6-12(14)13(17-18)9-15(20)19-8-4-5-11(10-19)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyRDBJCPPNGYKTSK-NSHDSACASA-N
XLogP1.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149122
(2S)-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 122111228
N-cyclopropyl-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidine-3-carboxamide
CID 49352294
1-[2-(3-methyl-2-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 107147077
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
CID 55379468
(3R)-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
CID 124696894
4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 122108321
4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-2-methylphthalazin-1-one
CID 47736317
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid (CID 122107141) is (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid is Cn1nc(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc21.
What is the InChIKey of (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is RDBJCPPNGYKTSK-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18-14-7-3-2-6-12(14)13(17-18)9-15(20)19-8-4-5-11(10-19)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-methylindazol-3-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122107141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).