ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate

C11H20N4O4 — CID 175076979

IUPACethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)OC(C)(C)C)CN=NN1
InChIInChI=1S/C11H20N4O4/c1-5-18-8(16)6-11(7-12-15-14-11)13-9(17)19-10(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,17)
InChIKeyKHNLWBZZFNADFF-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.13
Rot. Bonds4

About ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate

ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate (PubChem CID 175076979) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate
PubChem CID175076979
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Nameethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)OC(C)(C)C)CN=NN1
InChIInChI=1S/C11H20N4O4/c1-5-18-8(16)6-11(7-12-15-14-11)13-9(17)19-10(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,17)
InChIKeyKHNLWBZZFNADFF-UHFFFAOYSA-N
XLogP1.13
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123762418
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate
CID 67690474
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
ethyl 2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyridin-2-yl]acetate
CID 140981408
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate (CID 175076979) is ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate is CCOC(=O)CC1(NC(=O)OC(C)(C)C)CN=NN1.
What is the InChIKey of ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate?
The InChIKey is KHNLWBZZFNADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-5-18-8(16)6-11(7-12-15-14-11)13-9(17)19-10(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,17).
What are the key properties of ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate?
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate has a molecular weight of 272.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dihydrotriazol-5-yl]acetate is sourced from PubChem (CID 175076979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).