tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate

C14H24N2O4 — CID 102596825

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-13(2,3)19-11(17)15-9-7-8-10-16-12(18)20-14(4,5)6/h9-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyPVKIWZGOKNENGG-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate (PubChem CID 102596825) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate
PubChem CID102596825
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-13(2,3)19-11(17)15-9-7-8-10-16-12(18)20-14(4,5)6/h9-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyPVKIWZGOKNENGG-UHFFFAOYSA-N
XLogP2.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate (CID 102596825) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate?
The InChIKey is PVKIWZGOKNENGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-13(2,3)19-11(17)15-9-7-8-10-16-12(18)20-14(4,5)6/h9-10H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynyl]carbamate is sourced from PubChem (CID 102596825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).