tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate

C16H27NO6 — CID 142073207

IUPACtert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate
SMILESC=CCC(CC(=O)OC(C)(C)C)C(=O)NC(CO)C(=O)OCC
InChIInChI=1S/C16H27NO6/c1-6-8-11(9-13(19)23-16(3,4)5)14(20)17-12(10-18)15(21)22-7-2/h6,11-12,18H,1,7-10H2,2-5H3,(H,17,20)
InChIKeyPLFIKERZCDDGHK-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.95
Rot. Bonds9

About tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate

tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate (PubChem CID 142073207) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate
PubChem CID142073207
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate
SMILESC=CCC(CC(=O)OC(C)(C)C)C(=O)NC(CO)C(=O)OCC
InChIInChI=1S/C16H27NO6/c1-6-8-11(9-13(19)23-16(3,4)5)14(20)17-12(10-18)15(21)22-7-2/h6,11-12,18H,1,7-10H2,2-5H3,(H,17,20)
InChIKeyPLFIKERZCDDGHK-UHFFFAOYSA-N
XLogP0.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 90750555
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
CID 118867325
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
CID 10498054
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
CID 59740172
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate?
The IUPAC name of tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate (CID 142073207) is tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate.
What is the SMILES notation for tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate?
The canonical SMILES for tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate is C=CCC(CC(=O)OC(C)(C)C)C(=O)NC(CO)C(=O)OCC.
What is the InChIKey of tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate?
The InChIKey is PLFIKERZCDDGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-6-8-11(9-13(19)23-16(3,4)5)14(20)17-12(10-18)15(21)22-7-2/h6,11-12,18H,1,7-10H2,2-5H3,(H,17,20).
What are the key properties of tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate?
tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate has a molecular weight of 329.39 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)carbamoyl]hex-5-enoate is sourced from PubChem (CID 142073207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).