tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

C16H23N3O5S — CID 97172558

IUPACtert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)11-25(23)14-7-6-13(9-17-14)19(21)22/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-,25+/m0/s1
InChIKeyWTHUBZJMKLLOCH-UOXLDJKESA-N
MW369.44 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97172558) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97172558
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Nametert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)11-25(23)14-7-6-13(9-17-14)19(21)22/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-,25+/m0/s1
InChIKeyWTHUBZJMKLLOCH-UOXLDJKESA-N
XLogP2.74
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.74
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

tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97172558) is tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is WTHUBZJMKLLOCH-UOXLDJKESA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-8-4-5-12(10-18)11-25(23)14-7-6-13(9-17-14)19(21)22/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-,25+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).