tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate

C18H28N4O3 — CID 122153351

IUPACtert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-11-6-14(22)16(23)21-9-4-13(5-10-21)12-15-19-7-8-20-15/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyMKKCUZBAXUHZRI-CQSZACIVSA-N
MW348.45 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 122153351) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID122153351
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-11-6-14(22)16(23)21-9-4-13(5-10-21)12-15-19-7-8-20-15/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyMKKCUZBAXUHZRI-CQSZACIVSA-N
XLogP2.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate
CID 122158139
tert-butyl 2-(piperazine-1-carbonyl)azetidine-1-carboxylate
CID 175527976
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;4-ethylpiperidine
CID 158197462
tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 53341543
tert-butyl 6-(1H-imidazol-2-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398198
tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate
CID 106634464
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 132971390
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate (CID 122153351) is tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCC(Cc2ncc[nH]2)CC1.
What is the InChIKey of tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is MKKCUZBAXUHZRI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-11-6-14(22)16(23)21-9-4-13(5-10-21)12-15-19-7-8-20-15/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 122153351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).