tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate

C16H28N4O2 — CID 164642124

IUPACtert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
SMILESCn1cncc1CCN1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)18-13-6-5-8-20(11-13)9-7-14-10-17-12-19(14)4/h10,12-13H,5-9,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyGUGLKMBCNCZHKJ-ZDUSSCGKSA-N
MW308.43 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate (PubChem CID 164642124) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
PubChem CID164642124
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
SMILESCn1cncc1CCN1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)18-13-6-5-8-20(11-13)9-7-14-10-17-12-19(14)4/h10,12-13H,5-9,11H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyGUGLKMBCNCZHKJ-ZDUSSCGKSA-N
XLogP1.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
1,1-Dimethylethyl N-(3-((2-(1H-imidazol-5-yl)ethyl)amino)-3-oxopropyl)carbamate
CID 10588966
tert-butyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 134789102
tert-butyl 3-(5-propan-2-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 134789944
tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867392
tert-butyl 4-(4-isopropyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867557
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
tert-Butyl 4-(1H-imidazol-4-yl)piperidine-1-carboxylate
CID 15233293
tert-butyl3-{5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-2-yl}azetidine-1-carboxylate
CID 155973022
Tert-butyl 4-ethylimidazole-1-carboxylate
CID 129214710
N-t-boc-histamine
CID 129862202
ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)propyl]amino]piperidine-1-carboxylate
CID 125518090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate (CID 164642124) is tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate is Cn1cncc1CCN1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate?
The InChIKey is GUGLKMBCNCZHKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)18-13-6-5-8-20(11-13)9-7-14-10-17-12-19(14)4/h10,12-13H,5-9,11H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate has a molecular weight of 308.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164642124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).