tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate

C20H25N3O5 — CID 164543643

IUPACtert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate
SMILESCc1ccc(-c2cc(COCCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H25N3O5/c1-14-5-6-16(12-22-14)17-9-15(10-18(11-17)23(25)26)13-27-8-7-21-19(24)28-20(2,3)4/h5-6,9-12H,7-8,13H2,1-4H3,(H,21,24)
InChIKeySSTJSBRRACJOPT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate (PubChem CID 164543643) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate
PubChem CID164543643
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate
SMILESCc1ccc(-c2cc(COCCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H25N3O5/c1-14-5-6-16(12-22-14)17-9-15(10-18(11-17)23(25)26)13-27-8-7-21-19(24)28-20(2,3)4/h5-6,9-12H,7-8,13H2,1-4H3,(H,21,24)
InChIKeySSTJSBRRACJOPT-UHFFFAOYSA-N
XLogP4.01
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate (CID 164543643) is tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate is Cc1ccc(-c2cc(COCCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate?
The InChIKey is SSTJSBRRACJOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-14-5-6-16(12-22-14)17-9-15(10-18(11-17)23(25)26)13-27-8-7-21-19(24)28-20(2,3)4/h5-6,9-12H,7-8,13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate?
tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate has a molecular weight of 387.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 164543643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).