ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate

C16H21N3O4 — CID 123702114

IUPACethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(NC(=O)OC(C)(C)C)c(C)nc1C#N
InChIInChI=1S/C16H21N3O4/c1-6-22-14(20)8-11-7-12(10(2)18-13(11)9-17)19-15(21)23-16(3,4)5/h7H,6,8H2,1-5H3,(H,19,21)
InChIKeyQHCBPAVUOZPBQZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate

ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate (PubChem CID 123702114) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
PubChem CID123702114
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(NC(=O)OC(C)(C)C)c(C)nc1C#N
InChIInChI=1S/C16H21N3O4/c1-6-22-14(20)8-11-7-12(10(2)18-13(11)9-17)19-15(21)23-16(3,4)5/h7H,6,8H2,1-5H3,(H,19,21)
InChIKeyQHCBPAVUOZPBQZ-UHFFFAOYSA-N
XLogP2.71
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136684
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685788
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
tert-butyl N-(3,6-dimethylpyridazin-4-yl)carbamate
CID 130934096
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
ethyl 3-[2-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 169148889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate (CID 123702114) is ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate is CCOC(=O)Cc1cc(NC(=O)OC(C)(C)C)c(C)nc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate?
The InChIKey is QHCBPAVUOZPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-6-22-14(20)8-11-7-12(10(2)18-13(11)9-17)19-15(21)23-16(3,4)5/h7H,6,8H2,1-5H3,(H,19,21).
What are the key properties of ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate?
ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate has a molecular weight of 319.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate is sourced from PubChem (CID 123702114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).