methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

C18H31NO7 — CID 87472014

IUPACmethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)12-13(20)10-8-9-11-14(21)24-7/h8-12H2,1-7H3
InChIKeyGNAHMLLTMHYHIO-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.46
Rot. Bonds7

About methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (PubChem CID 87472014) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
PubChem CID87472014
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namemethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)12-13(20)10-8-9-11-14(21)24-7/h8-12H2,1-7H3
InChIKeyGNAHMLLTMHYHIO-UHFFFAOYSA-N
XLogP3.46
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The IUPAC name of methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (CID 87472014) is methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is COC(=O)CCCCC(=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The InChIKey is GNAHMLLTMHYHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)12-13(20)10-8-9-11-14(21)24-7/h8-12H2,1-7H3.
What are the key properties of methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate has a molecular weight of 373.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is sourced from PubChem (CID 87472014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).