methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C12H23NO4 — CID 14736432

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h5-9H2,1-4H3,(H,13,15)
InChIKeyGJAKZXZWJMIYTC-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds6

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 14736432) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID14736432
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h5-9H2,1-4H3,(H,13,15)
InChIKeyGJAKZXZWJMIYTC-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 14736432) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GJAKZXZWJMIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-9-7-5-6-8-10(14)16-4/h5-9H2,1-4H3,(H,13,15).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 14736432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).