(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid

C14H16FN3O6 — CID 67996243

IUPAC(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(=O)O[C@H]1CN(C(=O)O)CC[C@@H]1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O6/c1-8(19)24-13-7-17(14(20)21)5-4-10(13)16-11-6-9(15)2-3-12(11)18(22)23/h2-3,6,10,13,16H,4-5,7H2,1H3,(H,20,21)/t10-,13-/m0/s1
InChIKeyMZSKAQVQZFSLCE-GWCFXTLKSA-N
MW341.30 g/mol
LogP1.83
Rot. Bonds4

About (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid

(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid (PubChem CID 67996243) has the molecular formula C14H16FN3O6 and a molecular weight of 341.30 g/mol. Its IUPAC name is (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid
PubChem CID67996243
Molecular FormulaC14H16FN3O6
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid
SMILESCC(=O)O[C@H]1CN(C(=O)O)CC[C@@H]1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O6/c1-8(19)24-13-7-17(14(20)21)5-4-10(13)16-11-6-9(15)2-3-12(11)18(22)23/h2-3,6,10,13,16H,4-5,7H2,1H3,(H,20,21)/t10-,13-/m0/s1
InChIKeyMZSKAQVQZFSLCE-GWCFXTLKSA-N
XLogP1.83
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
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

tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
CID 88874835
(4S)-N-(5-fluoro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 62378345
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
CID 66578069
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
CID 89075588
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid (CID 67996243) is (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid is CC(=O)O[C@H]1CN(C(=O)O)CC[C@@H]1Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid?
The InChIKey is MZSKAQVQZFSLCE-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H16FN3O6/c1-8(19)24-13-7-17(14(20)21)5-4-10(13)16-11-6-9(15)2-3-12(11)18(22)23/h2-3,6,10,13,16H,4-5,7H2,1H3,(H,20,21)/t10-,13-/m0/s1.
What are the key properties of (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid?
(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid has a molecular weight of 341.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 67996243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).