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

C15H21N3O5S — CID 97171882

IUPACtert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)23-14(19)17-9-5-6-11(10-17)24(22)13-12(18(20)21)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,24-/m0/s1
InChIKeyZVQSMOIZBTZVEA-BUBHHJDNSA-N
MW355.42 g/mol
LogP2.50
Rot. Bonds3

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

tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97171882) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
PubChem CID97171882
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Nametert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)23-14(19)17-9-5-6-11(10-17)24(22)13-12(18(20)21)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,24-/m0/s1
InChIKeyZVQSMOIZBTZVEA-BUBHHJDNSA-N
XLogP2.50
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.50
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

tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171941
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
CID 97170970

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate (CID 97171882) is tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is ZVQSMOIZBTZVEA-BUBHHJDNSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-15(2,3)23-14(19)17-9-5-6-11(10-17)24(22)13-12(18(20)21)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-,24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).