ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate

C18H25FN4O4 — CID 2877190

IUPACethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O4/c1-2-27-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3
InChIKeyKQDHRPJHKREUEB-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.00
Rot. Bonds4

About ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate

ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate (PubChem CID 2877190) has the molecular formula C18H25FN4O4 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate
PubChem CID2877190
Molecular FormulaC18H25FN4O4
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC Nameethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25FN4O4/c1-2-27-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3
InChIKeyKQDHRPJHKREUEB-UHFFFAOYSA-N
XLogP3.00
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Dimethyl-6-(4-morpholinyl)-7-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 2992790
1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
4-[2-Fluoro-5-(4-methyl-1-piperidinyl)-4-nitrophenyl]morpholine
CID 2914400
Cambridge id 5931857
CID 2877232
1-Methyl-4-(4-nitro-3-(piperidin-1-yl)phenyl)piperazine
CID 2885704
Ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
CID 2877180
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295
1-{4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl}propan-1-one
CID 2877494
1-(4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl)ethan-1-one
CID 3396000
1-[4-Fluoro-5-(4-methyl-1-piperazinyl)-2-nitrophenyl]-4-propionylpiperazine
CID 2899456
4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]morpholine
CID 2913960
Ethyl 4-(4-fluoro-2-nitrophenyl)-1-piperazinecarboxylate
CID 2916355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate (CID 2877190) is ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate?
The InChIKey is KQDHRPJHKREUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O4/c1-2-27-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3.
What are the key properties of ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate?
ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 2877190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).