1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate

C17H31NO6 — CID 140943165

IUPAC1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
SMILESCCCOC(=O)CC(C)(CC)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-7-10-22-13(19)12-17(6,8-2)14(20)23-11-9-18-15(21)24-16(3,4)5/h7-12H2,1-6H3,(H,18,21)
InChIKeyNVGGYLXIYSHSHU-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.81
Rot. Bonds9

About 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate

1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate (PubChem CID 140943165) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
PubChem CID140943165
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
SMILESCCCOC(=O)CC(C)(CC)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO6/c1-7-10-22-13(19)12-17(6,8-2)14(20)23-11-9-18-15(21)24-16(3,4)5/h7-12H2,1-6H3,(H,18,21)
InChIKeyNVGGYLXIYSHSHU-UHFFFAOYSA-N
XLogP2.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
CID 90322172
2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
CID 90961695
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
CID 164778547
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate?
The IUPAC name of 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate (CID 140943165) is 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate is CCCOC(=O)CC(C)(CC)C(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate?
The InChIKey is NVGGYLXIYSHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-7-10-22-13(19)12-17(6,8-2)14(20)23-11-9-18-15(21)24-16(3,4)5/h7-12H2,1-6H3,(H,18,21).
What are the key properties of 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate?
1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate has a molecular weight of 345.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 140943165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).