(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine

C13H23N3 — CID 59880780

IUPAC(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine
SMILESCC(C)(C)N1CCC[C@@H](Cc2cnc[nH]2)C1
InChIInChI=1S/C13H23N3/c1-13(2,3)16-6-4-5-11(9-16)7-12-8-14-10-15-12/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyHXMGDDUZGJZUHV-NSHDSACASA-N
MW221.35 g/mol
LogP2.46
Rot. Bonds2

About (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine

(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine (PubChem CID 59880780) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine
PubChem CID59880780
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine
SMILESCC(C)(C)N1CCC[C@@H](Cc2cnc[nH]2)C1
InChIInChI=1S/C13H23N3/c1-13(2,3)16-6-4-5-11(9-16)7-12-8-14-10-15-12/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyHXMGDDUZGJZUHV-NSHDSACASA-N
XLogP2.46
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-(1H-imidazol-5-ylmethyl)piperidin-1-yl]-methylborinic acid
CID 59880709
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
CID 11210868
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
(3R)-3-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 169426845
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
CID 162333788
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
4-(1H-imidazol-5-ylmethyl)-1-[4-(trifluoromethyl)phenyl]piperidine
CID 46912441
(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane
CID 82395272
(3R)-1-tert-butyl-3-propylpiperidine
CID 171581901
5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 20711765

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine?
The IUPAC name of (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine (CID 59880780) is (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine is CC(C)(C)N1CCC[C@@H](Cc2cnc[nH]2)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine?
The InChIKey is HXMGDDUZGJZUHV-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3/c1-13(2,3)16-6-4-5-11(9-16)7-12-8-14-10-15-12/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine?
(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine has a molecular weight of 221.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine is sourced from PubChem (CID 59880780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).