ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate

C19H26FN3O4 — CID 178129428

IUPACethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ccc([N+](=O)[O-])c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H26FN3O4/c1-2-27-18(24)19(20)9-11-22(12-10-19)15-7-8-17(23(25)26)16(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,2-6,9-12H2,1H3
InChIKeyFHJHPHZQXQOTBF-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.82
Rot. Bonds6

About ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate

ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate (PubChem CID 178129428) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate
PubChem CID178129428
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nameethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ccc([N+](=O)[O-])c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H26FN3O4/c1-2-27-18(24)19(20)9-11-22(12-10-19)15-7-8-17(23(25)26)16(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,2-6,9-12H2,1H3
InChIKeyFHJHPHZQXQOTBF-UHFFFAOYSA-N
XLogP3.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate (CID 178129428) is ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2ccc([N+](=O)[O-])c(NC3CCCC3)c2)CC1.
What is the InChIKey of ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate?
The InChIKey is FHJHPHZQXQOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-2-27-18(24)19(20)9-11-22(12-10-19)15-7-8-17(23(25)26)16(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,2-6,9-12H2,1H3.
What are the key properties of ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate?
ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 178129428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).