tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate

C16H21FN2O5 — CID 58413048

IUPACtert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)23-14-9-11(17)6-7-13(14)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyORHGKGTXFKEMPE-LBPRGKRZSA-N
MW340.35 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate

tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate (PubChem CID 58413048) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
PubChem CID58413048
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nametert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)23-14-9-11(17)6-7-13(14)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyORHGKGTXFKEMPE-LBPRGKRZSA-N
XLogP3.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
1-[4-(2-Nitrophenoxy)butyl]piperidine
CID 2238088
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
2,6-Dimethyl-4-[3-(2-nitrophenoxy)propyl]morpholine oxalate
CID 2935633
4-Nitrophenyl morpholine-4-carboxylate
CID 735624
Ethyl 4-[(4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 974923
Ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate Hydrochloride
CID 2770595
3,5-Dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine oxalate
CID 2934680
2,6-Dimethyl-4-[2-(2-nitrophenoxy)ethyl]morpholine oxalate
CID 2935609
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 74223980
Tert-butyl 3-[(4-nitrophenoxy)methyl]-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 145960631

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate (CID 58413048) is tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Oc2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate?
The InChIKey is ORHGKGTXFKEMPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)23-14-9-11(17)6-7-13(14)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate?
tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 58413048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).