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

C13H25NO4 — CID 86690546

IUPACmethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14(4)10-8-6-7-9-11(15)17-5/h6-10H2,1-5H3
InChIKeyLSVYKQXLBXHVAZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds6

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

methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 86690546) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID86690546
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14(4)10-8-6-7-9-11(15)17-5/h6-10H2,1-5H3
InChIKeyLSVYKQXLBXHVAZ-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
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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Related Compounds

tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 11075654
6-{[(Tert-butoxy)carbonyl](methyl)amino}hexanoic acid
CID 127261591
tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 12990562
tert-Butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 13425758
Methyl N-Boc-4-piperidinepropionate
CID 1502093
2-methyl-3-(N-Boc-piperidine-4-yl)-propionic acid methyl ester
CID 59261070
Methyl 6-[carbonofluoridoyl(methyl)amino]hexanoate
CID 59079196
Methyl 6-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 101089315
Methyl 6-(diethylamino)-6-oxohexanoate
CID 245463
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7021861
Methyl 6-((tert-butoxycarbonyl)amino)hexanoate
CID 14736432
6-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 17952884

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 86690546) is methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is COC(=O)CCCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is LSVYKQXLBXHVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14(4)10-8-6-7-9-11(15)17-5/h6-10H2,1-5H3.
What are the key properties of methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 259.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 86690546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).