(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid

C20H29N3O3 — CID 97154272

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)CN(C)Cc2ccncc2)C1
InChIInChI=1S/C20H29N3O3/c1-16(2)5-9-20(19(25)26)8-4-12-23(15-20)18(24)14-22(3)13-17-6-10-21-11-7-17/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyPCUXWBUUWBDPCH-HXUWFJFHSA-N
MW359.47 g/mol
LogP2.56
Rot. Bonds7

About (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid (PubChem CID 97154272) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
PubChem CID97154272
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)CN(C)Cc2ccncc2)C1
InChIInChI=1S/C20H29N3O3/c1-16(2)5-9-20(19(25)26)8-4-12-23(15-20)18(24)14-22(3)13-17-6-10-21-11-7-17/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyPCUXWBUUWBDPCH-HXUWFJFHSA-N
XLogP2.56
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 164691194
2-cyclopropyl-8-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72866096
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 138386665
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
9-(4-methylphenyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162626511

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid (CID 97154272) is (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid is CC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)CN(C)Cc2ccncc2)C1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is PCUXWBUUWBDPCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16(2)5-9-20(19(25)26)8-4-12-23(15-20)18(24)14-22(3)13-17-6-10-21-11-7-17/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97154272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).