ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C14H27NO4 — CID 87871217

IUPACethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4/c1-6-18-12(16)10-8-7-9-11-15(5)13(17)19-14(2,3)4/h6-11H2,1-5H3
InChIKeyYZBCHEFCBVHRQW-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.98
Rot. Bonds7

About ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 87871217) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID87871217
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4/c1-6-18-12(16)10-8-7-9-11-15(5)13(17)19-14(2,3)4/h6-11H2,1-5H3
InChIKeyYZBCHEFCBVHRQW-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 87871217) is ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CCOC(=O)CCCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is YZBCHEFCBVHRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-18-12(16)10-8-7-9-11-15(5)13(17)19-14(2,3)4/h6-11H2,1-5H3.
What are the key properties of ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 273.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 87871217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).