tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

C15H21N3O5 — CID 97171290

IUPACtert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-8-6-11(9-17)10-22-13-12(18(20)21)5-4-7-16-13/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1
InChIKeyJQOMDLYOFJAWFU-LLVKDONJSA-N
MW323.35 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 97171290) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID97171290
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-8-6-11(9-17)10-22-13-12(18(20)21)5-4-7-16-13/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1
InChIKeyJQOMDLYOFJAWFU-LLVKDONJSA-N
XLogP2.63
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.63
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 (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-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
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 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (CID 97171290) is tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is JQOMDLYOFJAWFU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)17-8-6-11(9-17)10-22-13-12(18(20)21)5-4-7-16-13/h4-5,7,11H,6,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).