(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine

(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine (PubChem CID 158581546) has the molecular formula C70H124N14 and a molecular weight of 1161.86 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name	(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine
PubChem CID	158581546
Molecular Formula	C70H124N14
Molecular Weight	1161.86 g/mol
Exact Mass	1161.01
IUPAC Name	(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine
SMILES	CC(C)(C)N1CCC[C@@H](Cn2cccc2)C1.Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1
InChI	InChI=1S/4C14H25N3.C14H24N2/c21-12-15-7-9-16(12)10-13-6-5-8-17(11-13)14(2,3)4;21-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4;1-14(2,3)16-10-6-7-13(12-16)11-15-8-4-5-9-15/h27,9,13H,5-6,8,10-11H2,1-4H3;28,11,13H,5-7,9-10H2,1-4H3;4-5,8-9,13H,6-7,10-12H2,1-3H3/t5*13-/m10100/s1
InChIKey	HTHTYDYHEFPBFT-WXMABTKGSA-N
XLogP	13.81
TPSA	92.41 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.86
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Analyze (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine 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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine?

The IUPAC name of (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine (CID 158581546) is (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine.

What is the SMILES notation for (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine?

The canonical SMILES for (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine is CC(C)(C)N1CCC[C@@H](Cn2cccc2)C1.Cc1cn(C[C@@H]2CCCN(C(C)(C)C)C2)cn1.Cc1cn(C[C@H]2CCCN(C(C)(C)C)C2)cn1.Cc1nccn1C[C@@H]1CCCN(C(C)(C)C)C1.Cc1nccn1C[C@H]1CCCN(C(C)(C)C)C1.

What is the InChIKey of (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine?

The InChIKey is HTHTYDYHEFPBFT-WXMABTKGSA-N. The full InChI is InChI=1S/4C14H25N3.C14H24N2/c2*1-12-15-7-9-16(12)10-13-6-5-8-17(11-13)14(2,3)4;2*1-12-8-16(11-15-12)9-13-6-5-7-17(10-13)14(2,3)4;1-14(2,3)16-10-6-7-13(12-16)11-15-8-4-5-9-15/h2*7,9,13H,5-6,8,10-11H2,1-4H3;2*8,11,13H,5-7,9-10H2,1-4H3;4-5,8-9,13H,6-7,10-12H2,1-3H3/t5*13-/m10100/s1.

What are the key properties of (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine?

Where does this data come from?

All data for (3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine;(3S)-1-tert-butyl-3-(pyrrol-1-ylmethyl)piperidine is sourced from PubChem (CID 158581546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).