tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane

C19H36N2O6 — CID 154673173

IUPACtert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCC1C(=O)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6.C2H6/c1-16(2,3)24-14(21)18-9-7-8-12-13(20)23-11-10-19(12)15(22)25-17(4,5)6;1-2/h12H,7-11H2,1-6H3,(H,18,21);1-2H3
InChIKeyNVTOFCVQDVDRRK-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane

tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane (PubChem CID 154673173) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
PubChem CID154673173
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCC1C(=O)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6.C2H6/c1-16(2,3)24-14(21)18-9-7-8-12-13(20)23-11-10-19(12)15(22)25-17(4,5)6;1-2/h12H,7-11H2,1-6H3,(H,18,21);1-2H3
InChIKeyNVTOFCVQDVDRRK-UHFFFAOYSA-N
XLogP3.48
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.48
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

1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 91030917
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 142751695
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709982
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl (2S)-2-[[(3R)-2-oxooxolan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 11594206
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
CID 157284369
tert-butyl N-[4-(2,4-dimethylpiperidin-1-yl)-4-oxobutyl]carbamate
CID 62330169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane (CID 154673173) is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane is CC.CC(C)(C)OC(=O)NCCCC1C(=O)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane?
The InChIKey is NVTOFCVQDVDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6.C2H6/c1-16(2,3)24-14(21)18-9-7-8-12-13(20)23-11-10-19(12)15(22)25-17(4,5)6;1-2/h12H,7-11H2,1-6H3,(H,18,21);1-2H3.
What are the key properties of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane?
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane has a molecular weight of 388.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane is sourced from PubChem (CID 154673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).