tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C15H27NO4 — CID 10517263

IUPACtert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-8-9-11(10-12(17)19-14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1
InChIKeyBHXSICSHPNEEFG-LLVKDONJSA-N
MW285.38 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10517263) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10517263
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-8-9-11(10-12(17)19-14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1
InChIKeyBHXSICSHPNEEFG-LLVKDONJSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Boc-(S)-3-amino-5-hexenoic acid
CID 2761691
(R)-3-(Boc-amino)-5-hexenoic acid
CID 7009851
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
Boc-L-Homoallylglycine Methyl ester
CID 10444455
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10880206
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148
tert-Butyl 2-((tert-butoxycarbonyl)amino)hex-5-enoate
CID 10708275
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 15342954
methyl (Z,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 10736943
5-Hexenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
CID 14506251
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10517263) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CC[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is BHXSICSHPNEEFG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27NO4/c1-8-9-11(10-12(17)19-14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10517263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).