tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

C16H23N3O6 — CID 156848784

IUPACtert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccnc(OCC2CCCN2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-16(2,3)25-15(20)18-9-5-6-11(18)10-24-14-13(19(21)22)12(23-4)7-8-17-14/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyLZLTYAABPTUCGZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 156848784) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID156848784
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccnc(OCC2CCCN2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-16(2,3)25-15(20)18-9-5-6-11(18)10-24-14-13(19(21)22)12(23-4)7-8-17-14/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyLZLTYAABPTUCGZ-UHFFFAOYSA-N
XLogP2.78
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2R)-2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848354
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (CID 156848784) is tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is COc1ccnc(OCC2CCCN2C(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LZLTYAABPTUCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-16(2,3)25-15(20)18-9-5-6-11(18)10-24-14-13(19(21)22)12(23-4)7-8-17-14/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156848784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).