tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate

C16H30N2O4 — CID 18458207

IUPACtert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate
SMILESC=CC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-8-12(18-14(20)22-16(5,6)7)10-9-11-17-13(19)21-15(2,3)4/h8,12H,1,9-11H2,2-7H3,(H,17,19)(H,18,20)
InChIKeyJHTABNPRESZDAS-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate

tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate (PubChem CID 18458207) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate
PubChem CID18458207
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate
SMILESC=CC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-8-12(18-14(20)22-16(5,6)7)10-9-11-17-13(19)21-15(2,3)4/h8,12H,1,9-11H2,2-7H3,(H,17,19)(H,18,20)
InChIKeyJHTABNPRESZDAS-UHFFFAOYSA-N
XLogP3.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]hex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate (CID 18458207) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate is C=CC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate?
The InChIKey is JHTABNPRESZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-8-12(18-14(20)22-16(5,6)7)10-9-11-17-13(19)21-15(2,3)4/h8,12H,1,9-11H2,2-7H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate?
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]carbamate has a molecular weight of 314.43 g/mol, XLogP of 3.37, 6 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]hex-5-enyl]carbamate is sourced from PubChem (CID 18458207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).