(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide

C16H20FN3O4 — CID 124507454

IUPAC(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
SMILESCCCC(=O)N1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H20FN3O4/c1-2-5-15(21)19-9-4-3-6-14(19)16(22)18-13-10-11(20(23)24)7-8-12(13)17/h7-8,10,14H,2-6,9H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyCNBFUFYFOHLJGL-AWEZNQCLSA-N
MW337.35 g/mol
LogP2.85
Rot. Bonds5

About (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide

(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide (PubChem CID 124507454) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
PubChem CID124507454
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
SMILESCCCC(=O)N1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H20FN3O4/c1-2-5-15(21)19-9-4-3-6-14(19)16(22)18-13-10-11(20(23)24)7-8-12(13)17/h7-8,10,14H,2-6,9H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyCNBFUFYFOHLJGL-AWEZNQCLSA-N
XLogP2.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
(2S)-1-butanoyl-N-(2-chloro-5-fluorophenyl)piperidine-2-carboxamide
CID 124505918
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 55974768
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
3-amino-N-(2-fluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 63042162
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
1-butanoyl-N-[4-(methylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 60546086
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
N-(2-fluoro-5-nitrophenyl)oxolane-2-carboxamide
CID 3283180

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide (CID 124507454) is (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide is CCCC(=O)N1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide?
The InChIKey is CNBFUFYFOHLJGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-2-5-15(21)19-9-4-3-6-14(19)16(22)18-13-10-11(20(23)24)7-8-12(13)17/h7-8,10,14H,2-6,9H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide?
(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide is sourced from PubChem (CID 124507454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).