(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine

C14H20N2O4 — CID 83013093

IUPAC(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
SMILESCC(C)Oc1cc(O[C@H]2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(2)19-14-8-11(5-6-13(14)16(17)18)20-12-4-3-7-15-9-12/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyCKCGTHRLDCMMDE-LBPRGKRZSA-N
MW280.32 g/mol
LogP2.51
Rot. Bonds5

About (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine

(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine (PubChem CID 83013093) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine.

Molecular Properties

Compound Name(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
PubChem CID83013093
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
SMILESCC(C)Oc1cc(O[C@H]2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(2)19-14-8-11(5-6-13(14)16(17)18)20-12-4-3-7-15-9-12/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyCKCGTHRLDCMMDE-LBPRGKRZSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.51
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

3-(4-nitro-3-propan-2-yloxyphenoxy)cyclopentan-1-amine
CID 83013173
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
(3R)-3-(3,4-dimethylphenoxy)piperidine
CID 26191417
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
6-methoxy-3-nitro-2-piperidin-3-yloxypyridine
CID 115323414
4-(4-nitro-3-propoxyphenoxy)piperidine
CID 63678351
4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
CID 83006136
3-(3-propan-2-ylphenoxy)piperidine
CID 45075406
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine?
The IUPAC name of (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine (CID 83013093) is (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine.
What is the SMILES notation for (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine?
The canonical SMILES for (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine is CC(C)Oc1cc(O[C@H]2CCCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine?
The InChIKey is CKCGTHRLDCMMDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)19-14-8-11(5-6-13(14)16(17)18)20-12-4-3-7-15-9-12/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine?
(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine has a molecular weight of 280.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine is sourced from PubChem (CID 83013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).