tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate

C18H31NO7 — CID 161111574

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C8H13NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6-9-7(10)11-8(2,3)4/h1-6H3;1H,6H2,2-4H3,(H,9,10)
InChIKeyUJTKCQMOXNCRSD-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate (PubChem CID 161111574) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
PubChem CID161111574
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O5.C8H13NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6-9-7(10)11-8(2,3)4/h1-6H3;1H,6H2,2-4H3,(H,9,10)
InChIKeyUJTKCQMOXNCRSD-UHFFFAOYSA-N
XLogP4.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898
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-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
tert-butyl N-[2-[2-(prop-2-ynylamino)ethoxy]ethyl]carbamate
CID 163403842
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate (CID 161111574) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate is C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is UJTKCQMOXNCRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C8H13NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-6-9-7(10)11-8(2,3)4/h1-6H3;1H,6H2,2-4H3,(H,9,10).
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 373.45 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 161111574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).