tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C17H33NO8 — CID 161081619

IUPACtert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C7H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)8-4-5-9/h1-6H3;9H,4-5H2,1-3H3,(H,8,10)
InChIKeyUFZGYAWRKIWVBE-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 161081619) has the molecular formula C17H33NO8 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID161081619
Molecular FormulaC17H33NO8
Molecular Weight379.45 g/mol
Exact Mass379.22
IUPAC Nametert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C7H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)8-4-5-9/h1-6H3;9H,4-5H2,1-3H3,(H,8,10)
InChIKeyUFZGYAWRKIWVBE-UHFFFAOYSA-N
XLogP3.38
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
CID 166148501
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 158817898
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
2-(aminomethyl)cyclohexan-1-ol;tert-butyl N-(2-hydroxyethyl)carbamate
CID 135203827
tert-butyl N-[2-(2-hydroxyethylsulfonyl)ethyl]carbamate
CID 15539257
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[3-hydroxy-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]carbamate
CID 22253941
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 161081619) is tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is UFZGYAWRKIWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C7H15NO3/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)8-4-5-9/h1-6H3;9H,4-5H2,1-3H3,(H,8,10).
What are the key properties of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 379.45 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 161081619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).