2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate

C16H31N3O4 — CID 145353862

IUPAC2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
SMILESCC/C(C)=N\OC(=O)NCCOC(=O)C(C)(CCN)C(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-7-12(2)19-23-14(21)18-10-11-22-13(20)16(6,8-9-17)15(3,4)5/h7-11,17H2,1-6H3,(H,18,21)/b19-12-
InChIKeyQXDIHINQTVKUPE-UNOMPAQXSA-N
MW329.44 g/mol
LogP2.44
Rot. Bonds8

About 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate

2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate (PubChem CID 145353862) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
PubChem CID145353862
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
SMILESCC/C(C)=N\OC(=O)NCCOC(=O)C(C)(CCN)C(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-7-12(2)19-23-14(21)18-10-11-22-13(20)16(6,8-9-17)15(3,4)5/h7-11,17H2,1-6H3,(H,18,21)/b19-12-
InChIKeyQXDIHINQTVKUPE-UNOMPAQXSA-N
XLogP2.44
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl prop-2-enoate
CID 87421458
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;diethyl 2-ethyl-2,4,4-trimethylpentanedioate;1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
CID 161000143
bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene
CID 159644655
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
(butan-2-ylideneamino) carbamate
CID 54343836
2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
CID 90961695
butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
CID 172943468
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
CID 140943165
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate?
The IUPAC name of 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate (CID 145353862) is 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate is CC/C(C)=N\OC(=O)NCCOC(=O)C(C)(CCN)C(C)(C)C.
What is the InChIKey of 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate?
The InChIKey is QXDIHINQTVKUPE-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-7-12(2)19-23-14(21)18-10-11-22-13(20)16(6,8-9-17)15(3,4)5/h7-11,17H2,1-6H3,(H,18,21)/b19-12-.
What are the key properties of 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate?
2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate has a molecular weight of 329.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate is sourced from PubChem (CID 145353862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).