ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate

C12H19N5O5 — CID 139600010

IUPACethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1n[nH]nc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N5O5/c1-5-21-7(18)6-13-10(19)8-9(16-17-15-8)14-11(20)22-12(2,3)4/h5-6H2,1-4H3,(H,13,19)(H2,14,15,16,17,20)
InChIKeyKVCQLDWUMVMNAQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.44
Rot. Bonds5

About ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate

ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate (PubChem CID 139600010) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
PubChem CID139600010
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1n[nH]nc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N5O5/c1-5-21-7(18)6-13-10(19)8-9(16-17-15-8)14-11(20)22-12(2,3)4/h5-6H2,1-4H3,(H,13,19)(H2,14,15,16,17,20)
InChIKeyKVCQLDWUMVMNAQ-UHFFFAOYSA-N
XLogP0.44
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2H-triazole-4-carboxylate
CID 101484978
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
tert-butyl N-(4-carbamoyl-1,2,5-oxadiazol-3-yl)carbamate
CID 143009004
ethyl 2-[(2-methylpropan-2-yl)oxyamino]acetate
CID 82723991
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate (CID 139600010) is ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1n[nH]nc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate?
The InChIKey is KVCQLDWUMVMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-5-21-7(18)6-13-10(19)8-9(16-17-15-8)14-11(20)22-12(2,3)4/h5-6H2,1-4H3,(H,13,19)(H2,14,15,16,17,20).
What are the key properties of ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate?
ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate has a molecular weight of 313.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 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]-2H-triazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 139600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).