ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate

C18H17F2N3O5 — CID 133435286

IUPACethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17F2N3O5/c1-2-27-18(24)11-5-7-21-17(15(11)23(25)26)22-14-6-8-28-16(14)10-3-4-12(19)13(20)9-10/h3-5,7,9,14,16H,2,6,8H2,1H3,(H,21,22)
InChIKeyVYLHPXIJPXMKHM-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate

ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate (PubChem CID 133435286) has the molecular formula C18H17F2N3O5 and a molecular weight of 393.35 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
PubChem CID133435286
Molecular FormulaC18H17F2N3O5
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC Nameethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17F2N3O5/c1-2-27-18(24)11-5-7-21-17(15(11)23(25)26)22-14-6-8-28-16(14)10-3-4-12(19)13(20)9-10/h3-5,7,9,14,16H,2,6,8H2,1H3,(H,21,22)
InChIKeyVYLHPXIJPXMKHM-UHFFFAOYSA-N
XLogP3.39
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)-N-(2-nitrophenyl)oxolan-3-amine
CID 133435198
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
CID 124626280
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133435316
methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
CID 133435317
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133435250
3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 97259063
ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate
CID 134362734
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133435434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate (CID 133435286) is ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate is CCOC(=O)c1ccnc(NC2CCOC2c2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate?
The InChIKey is VYLHPXIJPXMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5/c1-2-27-18(24)11-5-7-21-17(15(11)23(25)26)22-14-6-8-28-16(14)10-3-4-12(19)13(20)9-10/h3-5,7,9,14,16H,2,6,8H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate?
ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate has a molecular weight of 393.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 133435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).