tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H23N3O5 — CID 122652834

IUPACtert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)19-9-13-7-14(19)8-18(13)15-5-4-12(20(23)24)6-11(15)10-21/h4-6,13-14,21H,7-10H2,1-3H3
InChIKeyBCBNXWLULIMASL-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122652834) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122652834
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)19-9-13-7-14(19)8-18(13)15-5-4-12(20(23)24)6-11(15)10-21/h4-6,13-14,21H,7-10H2,1-3H3
InChIKeyBCBNXWLULIMASL-UHFFFAOYSA-N
XLogP2.29
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
tert-butyl (1S,4S)-5-[4-(1,4-dimethoxy-4-oxobutan-2-yl)-2-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 140744553
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 122652834) is tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BCBNXWLULIMASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)19-9-13-7-14(19)8-18(13)15-5-4-12(20(23)24)6-11(15)10-21/h4-6,13-14,21H,7-10H2,1-3H3.
What are the key properties of tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122652834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).