tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane

C18H37NO3 — CID 143638661

IUPACtert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane
SMILESC=C(CC[C@@H](CC)NC(=O)OC(C)(C)C)OC(C)(C)C.CC
InChIInChI=1S/C16H31NO3.C2H6/c1-9-13(17-14(18)20-16(6,7)8)11-10-12(2)19-15(3,4)5;1-2/h13H,2,9-11H2,1,3-8H3,(H,17,18);1-2H3/t13-;/m1./s1
InChIKeyWHLBFZPUBAKIFA-BTQNPOSSSA-N
MW315.50 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane

tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane (PubChem CID 143638661) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane
PubChem CID143638661
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Nametert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane
SMILESC=C(CC[C@@H](CC)NC(=O)OC(C)(C)C)OC(C)(C)C.CC
InChIInChI=1S/C16H31NO3.C2H6/c1-9-13(17-14(18)20-16(6,7)8)11-10-12(2)19-15(3,4)5;1-2/h13H,2,9-11H2,1,3-8H3,(H,17,18);1-2H3/t13-;/m1./s1
InChIKeyWHLBFZPUBAKIFA-BTQNPOSSSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3R)-2-methyl-6-methylideneoxan-3-yl]carbamate
CID 68368852
tert-butyl N-[(5S)-5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate
CID 87756695
tert-butyl N-(4-ethoxycyclohex-3-en-1-yl)carbamate
CID 91113406
tert-butyl N-[5-amino-6-[(2-methylpropan-2-yl)oxy]hept-6-enyl]carbamate
CID 123233408
tert-butyl N-[(3S)-6-[(2-methylpropan-2-yl)oxy]hepta-1,6-dien-3-yl]carbamate
CID 145654505
tert-butyl N-(4-but-1-en-2-yloxycyclohexyl)carbamate
CID 164054091
tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate
CID 143638662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane (CID 143638661) is tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane is C=C(CC[C@@H](CC)NC(=O)OC(C)(C)C)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane?
The InChIKey is WHLBFZPUBAKIFA-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H31NO3.C2H6/c1-9-13(17-14(18)20-16(6,7)8)11-10-12(2)19-15(3,4)5;1-2/h13H,2,9-11H2,1,3-8H3,(H,17,18);1-2H3/t13-;/m1./s1.
What are the key properties of tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane?
tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane has a molecular weight of 315.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-[(2-methylpropan-2-yl)oxy]hept-6-en-3-yl]carbamate;ethane is sourced from PubChem (CID 143638661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).