tert-butyl 6-(phenoxycarbonylamino)hexanoate

C17H25NO4 — CID 139789511

IUPACtert-butyl 6-(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)12-8-5-9-13-18-16(20)21-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,18,20)
InChIKeyUCYKHJLHZICKFV-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl 6-(phenoxycarbonylamino)hexanoate

tert-butyl 6-(phenoxycarbonylamino)hexanoate (PubChem CID 139789511) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 6-(phenoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(phenoxycarbonylamino)hexanoate
PubChem CID139789511
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 6-(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)12-8-5-9-13-18-16(20)21-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,18,20)
InChIKeyUCYKHJLHZICKFV-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.68
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 tert-butyl 6-(phenoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl 6-(phenoxycarbonylamino)hexanoate (CID 139789511) is tert-butyl 6-(phenoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl 6-(phenoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl 6-(phenoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)CCCCCNC(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 6-(phenoxycarbonylamino)hexanoate?
The InChIKey is UCYKHJLHZICKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-15(19)12-8-5-9-13-18-16(20)21-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 6-(phenoxycarbonylamino)hexanoate?
tert-butyl 6-(phenoxycarbonylamino)hexanoate has a molecular weight of 307.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(phenoxycarbonylamino)hexanoate is sourced from PubChem (CID 139789511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).