benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate

C20H19FN2O6 — CID 129278094

IUPACbenzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
SMILESO=C(O[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19FN2O6/c21-17-12-22(20(25)28-13-14-4-2-1-3-5-14)11-10-18(17)29-19(24)15-6-8-16(9-7-15)23(26)27/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
InChIKeyQSNGHJOBYIQNGZ-ZWKOTPCHSA-N
MW402.38 g/mol
LogP3.50
Rot. Bonds5

About benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate

benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate (PubChem CID 129278094) has the molecular formula C20H19FN2O6 and a molecular weight of 402.38 g/mol. Its IUPAC name is benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
PubChem CID129278094
Molecular FormulaC20H19FN2O6
Molecular Weight402.38 g/mol
Exact Mass402.12
IUPAC Namebenzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
SMILESO=C(O[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19FN2O6/c21-17-12-22(20(25)28-13-14-4-2-1-3-5-14)11-10-18(17)29-19(24)15-6-8-16(9-7-15)23(26)27/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
InChIKeyQSNGHJOBYIQNGZ-ZWKOTPCHSA-N
XLogP3.50
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.50
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

6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283586
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
dipotassium;benzyl (3R,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-hydroxyazepane-1-carboxylate;benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxyazepane-1-carboxylate;(3S,4R)-3-fluoroazepan-4-ol;hydride;methanol;4-nitrobenzoic acid;oxido formate
CID 161266841
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate (CID 129278094) is benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate is O=C(O[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
The InChIKey is QSNGHJOBYIQNGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19FN2O6/c21-17-12-22(20(25)28-13-14-4-2-1-3-5-14)11-10-18(17)29-19(24)15-6-8-16(9-7-15)23(26)27/h1-9,17-18H,10-13H2/t17-,18+/m0/s1.
What are the key properties of benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate?
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate has a molecular weight of 402.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 129278094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).