ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate

C19H27FN4O4 — CID 2877180

IUPACethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O4/c1-3-28-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3
InChIKeyKHUHNTDUHARQPW-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.25
Rot. Bonds4

About ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate (PubChem CID 2877180) has the molecular formula C19H27FN4O4 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
PubChem CID2877180
Molecular FormulaC19H27FN4O4
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Nameethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O4/c1-3-28-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3
InChIKeyKHUHNTDUHARQPW-UHFFFAOYSA-N
XLogP3.25
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.25
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'}

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Related Compounds

1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
4-[2-Fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]morpholine
CID 2914400
Cambridge id 5931444
CID 2877190
Cambridge id 5931857
CID 2877232
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)piperazine-1-carboxylate
CID 2916355
Ethyl 4-[5-(4-ethyl-1-piperazinyl)-4-fluoro-2-nitrophenyl]-2-methyl-1-piperazinecarboxylate
CID 2962999
1-[2-Fluoro-5-(4-isobutyrylpiperazin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 4918109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate (CID 2877180) is ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is KHUHNTDUHARQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O4/c1-3-28-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3.
What are the key properties of ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.25, 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-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 2877180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).