methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate

C16H16F2N2O5 — CID 54502547

IUPACmethyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(C#N)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C16H16F2N2O5/c1-23-15(22)14(21)20-11(7-19)10-4-5-12(25-16(17)18)13(6-10)24-8-9-2-3-9/h4-6,9,11,16H,2-3,8H2,1H3,(H,20,21)
InChIKeyYDLOMIHJHQJIPV-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate

methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 54502547) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
PubChem CID54502547
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(C#N)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C16H16F2N2O5/c1-23-15(22)14(21)20-11(7-19)10-4-5-12(25-16(17)18)13(6-10)24-8-9-2-3-9/h4-6,9,11,16H,2-3,8H2,1H3,(H,20,21)
InChIKeyYDLOMIHJHQJIPV-UHFFFAOYSA-N
XLogP1.93
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]oxamide
CID 54255513
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345
dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
CID 18973702
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
ethyl 3-cyano-5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pentanoate
CID 169091022
1-[4-(cyclopropylmethoxy)-3-(difluoromethoxy)phenyl]ethanamine
CID 126963402
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl propan-2-yl carbonate
CID 89485014
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-pyridin-3-ylmethanamine
CID 68521776
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate (CID 54502547) is methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate is COC(=O)C(=O)NC(C#N)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is YDLOMIHJHQJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c1-23-15(22)14(21)20-11(7-19)10-4-5-12(25-16(17)18)13(6-10)24-8-9-2-3-9/h4-6,9,11,16H,2-3,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate?
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 354.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 54502547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).