tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate

C16H27N3O2 — CID 22662898

IUPACtert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2ccnc2)CC1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-10-6-14(7-11-19)5-4-9-18-12-8-17-13-18/h8,12-14H,4-7,9-11H2,1-3H3
InChIKeyXYUSXTCFOYQJEA-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate

tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate (PubChem CID 22662898) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate
PubChem CID22662898
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2ccnc2)CC1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-10-6-14(7-11-19)5-4-9-18-12-8-17-13-18/h8,12-14H,4-7,9-11H2,1-3H3
InChIKeyXYUSXTCFOYQJEA-UHFFFAOYSA-N
XLogP3.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030012, Example 11
CID 78318801
tert-butyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-8-carboxylate
CID 153506247
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
1-[3-[(1-Methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 110269228
tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 164673827
tert-Butyl 5,6-dihydroimidazo(1,2-a)pyrazine-7(8H)-carboxylate
CID 21955306
tert-Butyl 4-((1H-imidazole-1-carbonyl)oxy)piperidine-1-carboxylate
CID 137950586
US10030012, Example 83
CID 78318449
US10030012, Example 1
CID 78318680
US10030012, Example 9
CID 78318741
US10030012, Example 10
CID 78318742
1-[4-[(2-Ethylimidazol-1-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 56724024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate (CID 22662898) is tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCn2ccnc2)CC1.
What is the InChIKey of tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate?
The InChIKey is XYUSXTCFOYQJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-10-6-14(7-11-19)5-4-9-18-12-8-17-13-18/h8,12-14H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-imidazol-1-ylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 22662898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).