[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C20H19FN2O5 — CID 8661574

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19FN2O5/c21-17-6-2-1-5-16(17)20(11-3-4-12-20)19(25)28-13-18(24)22-14-7-9-15(10-8-14)23(26)27/h1-2,5-10H,3-4,11-13H2,(H,22,24)
InChIKeyKSOGFHPALPPNIW-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.73
Rot. Bonds6

About [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 8661574) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID8661574
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19FN2O5/c21-17-6-2-1-5-16(17)20(11-3-4-12-20)19(25)28-13-18(24)22-14-7-9-15(10-8-14)23(26)27/h1-2,5-10H,3-4,11-13H2,(H,22,24)
InChIKeyKSOGFHPALPPNIW-UHFFFAOYSA-N
XLogP3.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-anilino-2-oxoethyl) 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2352376
[2-(4-iodoanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2353380
[2-(cyclopentylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661548
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526158
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 8661574) is [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is KSOGFHPALPPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c21-17-6-2-1-5-16(17)20(11-3-4-12-20)19(25)28-13-18(24)22-14-7-9-15(10-8-14)23(26)27/h1-2,5-10H,3-4,11-13H2,(H,22,24).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8661574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).