tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate

C17H31N3O3 — CID 106507761

IUPACtert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
SMILESCC(C)C(CO)(CCc1nccn1C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-13(2)17(12-21,8-7-14-18-9-10-20(14)6)11-19-15(22)23-16(3,4)5/h9-10,13,21H,7-8,11-12H2,1-6H3,(H,19,22)
InChIKeyPNCOVZSYUVDSNP-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.51
Rot. Bonds7

About tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate (PubChem CID 106507761) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
PubChem CID106507761
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
SMILESCC(C)C(CO)(CCc1nccn1C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-13(2)17(12-21,8-7-14-18-9-10-20(14)6)11-19-15(22)23-16(3,4)5/h9-10,13,21H,7-8,11-12H2,1-6H3,(H,19,22)
InChIKeyPNCOVZSYUVDSNP-UHFFFAOYSA-N
XLogP2.51
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[2-(1-methylimidazol-2-yl)ethylamino]cyclohexyl]carbamate
CID 103715474
tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913862
tert-butyl N-[2-(hydroxymethyl)-5-methylsulfanyl-2-propan-2-ylpentyl]carbamate
CID 106507773
2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114899630
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imidazole-1-carboxylic acid
CID 175591904
tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 66338330
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
CID 163390536
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
2-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]but-3-en-1-ol
CID 102641813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate (CID 106507761) is tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate is CC(C)C(CO)(CCc1nccn1C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate?
The InChIKey is PNCOVZSYUVDSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-13(2)17(12-21,8-7-14-18-9-10-20(14)6)11-19-15(22)23-16(3,4)5/h9-10,13,21H,7-8,11-12H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate is sourced from PubChem (CID 106507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).