ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C13H23NO5 — CID 76818520

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5/h10H,6-8H2,1-5H3,(H,14,17)
InChIKeyXKWHCBFPTFZGLK-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds6

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 76818520) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID76818520
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5/h10H,6-8H2,1-5H3,(H,14,17)
InChIKeyXKWHCBFPTFZGLK-UHFFFAOYSA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
CID 167647980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 76818520) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is XKWHCBFPTFZGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5/h10H,6-8H2,1-5H3,(H,14,17).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 273.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 76818520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).