tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate

C13H23N3O4S — CID 114704630

IUPACtert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCCS(C)(=O)=O
InChIInChI=1S/C13H23N3O4S/c1-13(2,3)20-12(17)15-9-11-8-14-10-16(11)6-5-7-21(4,18)19/h8,10H,5-7,9H2,1-4H3,(H,15,17)
InChIKeyNWCGZZDIFDJKDX-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.34
Rot. Bonds6

About tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114704630) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
PubChem CID114704630
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nametert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCCS(C)(=O)=O
InChIInChI=1S/C13H23N3O4S/c1-13(2,3)20-12(17)15-9-11-8-14-10-16(11)6-5-7-21(4,18)19/h8,10H,5-7,9H2,1-4H3,(H,15,17)
InChIKeyNWCGZZDIFDJKDX-UHFFFAOYSA-N
XLogP1.34
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]ethanamine
CID 66149891
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine
CID 114704632
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate (CID 114704630) is tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CCCS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is NWCGZZDIFDJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-13(2,3)20-12(17)15-9-11-8-14-10-16(11)6-5-7-21(4,18)19/h8,10H,5-7,9H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114704630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).