tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide

C16H25N3O6 — CID 159706885

IUPACtert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide
SMILESCC(C)(C)OC(=O)Cn1cnc(CNC(=O)OC(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H25N3O4.CO2/c1-14(2,3)21-12(19)9-18-8-11(17-10-18)7-16-13(20)22-15(4,5)6;2-1-3/h8,10H,7,9H2,1-6H3,(H,16,20);
InChIKeyMYIAUALFIDDPQY-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.67
Rot. Bonds4

About tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide

tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide (PubChem CID 159706885) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide
PubChem CID159706885
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Nametert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide
SMILESCC(C)(C)OC(=O)Cn1cnc(CNC(=O)OC(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H25N3O4.CO2/c1-14(2,3)21-12(19)9-18-8-11(17-10-18)7-16-13(20)22-15(4,5)6;2-1-3/h8,10H,7,9H2,1-6H3,(H,16,20);
InChIKeyMYIAUALFIDDPQY-UHFFFAOYSA-N
XLogP1.67
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylacetamide
CID 91777875
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1-isobutyl-1H-imidazol-5-yl)methyl]glycinamide
CID 91783805
(S)-methyl 2-(tert-butoxycarbonylamino)-3-(4-(trifluoromethyl)-1H-imidazol-1-yl)propanoate
CID 58488247
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 67145646
Methyl 2-oxo-2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
CID 178143906
Methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
CID 178144000
tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate
CID 104953994
tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257352
tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate
CID 107257500
tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate
CID 107257539
tert-butyl N-[3-[(3-cyclopropylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257563
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide?
The IUPAC name of tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide (CID 159706885) is tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide?
The canonical SMILES for tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide is CC(C)(C)OC(=O)Cn1cnc(CNC(=O)OC(C)(C)C)c1.O=C=O.
What is the InChIKey of tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide?
The InChIKey is MYIAUALFIDDPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4.CO2/c1-14(2,3)21-12(19)9-18-8-11(17-10-18)7-16-13(20)22-15(4,5)6;2-1-3/h8,10H,7,9H2,1-6H3,(H,16,20);.
What are the key properties of tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide?
tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide has a molecular weight of 355.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide is sourced from PubChem (CID 159706885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).