tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene

C22H39NO5 — CID 145115480

IUPACtert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene
SMILESCC(C)(C)OC(N)=O.CCC(=O)OCC(C)OCC(C)C.Cc1ccccc1
InChIInChI=1S/C10H20O3.C7H8.C5H11NO2/c1-5-10(11)13-7-9(4)12-6-8(2)3;1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h8-9H,5-7H2,1-4H3;2-6H,1H3;1-3H3,(H2,6,7)
InChIKeyYAFFJFRVMRHJHK-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene

tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene (PubChem CID 145115480) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene.

Molecular Properties

Compound Nametert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene
PubChem CID145115480
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nametert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene
SMILESCC(C)(C)OC(N)=O.CCC(=O)OCC(C)OCC(C)C.Cc1ccccc1
InChIInChI=1S/C10H20O3.C7H8.C5H11NO2/c1-5-10(11)13-7-9(4)12-6-8(2)3;1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h8-9H,5-7H2,1-4H3;2-6H,1H3;1-3H3,(H2,6,7)
InChIKeyYAFFJFRVMRHJHK-UHFFFAOYSA-N
XLogP4.88
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-propoxypropyl propanoate;toluene
CID 145115506
tert-butyl carbamate;2-propoxypropyl propanoate
CID 145115546
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CID 174572065
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
2-methylpropyl acetate;toluene
CID 19602176
tert-butyl carbamate;propylbenzene
CID 146635957
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene?
The IUPAC name of tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene (CID 145115480) is tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene.
What is the SMILES notation for tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene?
The canonical SMILES for tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene is CC(C)(C)OC(N)=O.CCC(=O)OCC(C)OCC(C)C.Cc1ccccc1.
What is the InChIKey of tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene?
The InChIKey is YAFFJFRVMRHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C7H8.C5H11NO2/c1-5-10(11)13-7-9(4)12-6-8(2)3;1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h8-9H,5-7H2,1-4H3;2-6H,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene?
tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene has a molecular weight of 397.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-(2-methylpropoxy)propyl propanoate;toluene is sourced from PubChem (CID 145115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).