tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate

C16H27N3O3 — CID 104952245

IUPACtert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CC1(C)CCCO1
InChIInChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-8-6-13-10-17-12-19(13)11-16(4)7-5-9-21-16/h10,12H,5-9,11H2,1-4H3,(H,18,20)
InChIKeyVLDVGJBGRXIPRJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 104952245) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
PubChem CID104952245
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CC1(C)CCCO1
InChIInChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-8-6-13-10-17-12-19(13)11-16(4)7-5-9-21-16/h10,12H,5-9,11H2,1-4H3,(H,18,20)
InChIKeyVLDVGJBGRXIPRJ-UHFFFAOYSA-N
XLogP2.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate (CID 104952245) is tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CC1(C)CCCO1.
What is the InChIKey of tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is VLDVGJBGRXIPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-8-6-13-10-17-12-19(13)11-16(4)7-5-9-21-16/h10,12H,5-9,11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2-methyloxolan-2-yl)methyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).