tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

C16H23N3O5S — CID 97171452

IUPACtert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[S@@](=O)c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-9-6-12(7-10-18)11-25(23)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3/t25-/m1/s1
InChIKeyILINVWYTRQUDMT-RUZDIDTESA-N
MW369.44 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97171452) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97171452
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Nametert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[S@@](=O)c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-9-6-12(7-10-18)11-25(23)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3/t25-/m1/s1
InChIKeyILINVWYTRQUDMT-RUZDIDTESA-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 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97171452) is tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C[S@@](=O)c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is ILINVWYTRQUDMT-RUZDIDTESA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)18-9-6-12(7-10-18)11-25(23)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(R)-(3-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 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).