2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate

C11H16ClNO4 — CID 165439812

IUPAC2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)OCCl)C21
InChIInChI=1S/C11H16ClNO4/c1-11(2,3)17-10(15)13-4-6-7(8(6)13)9(14)16-5-12/h6-8H,4-5H2,1-3H3
InChIKeyOYFMYIUWOWEGTC-UHFFFAOYSA-N
MW261.70 g/mol
LogP1.59
Rot. Bonds2

About 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate

2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate (PubChem CID 165439812) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
PubChem CID165439812
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)OCCl)C21
InChIInChI=1S/C11H16ClNO4/c1-11(2,3)17-10(15)13-4-6-7(8(6)13)9(14)16-5-12/h6-8H,4-5H2,1-3H3
InChIKeyOYFMYIUWOWEGTC-UHFFFAOYSA-N
XLogP1.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
CID 165439073
tert-butyl 5-amino-2-azabicyclo[2.1.0]pentane-2-carboxylate
CID 105441282
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate
CID 165440777
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate (CID 165439812) is 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2C(C(=O)OCCl)C21.
What is the InChIKey of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate?
The InChIKey is OYFMYIUWOWEGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-11(2,3)17-10(15)13-4-6-7(8(6)13)9(14)16-5-12/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate has a molecular weight of 261.70 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate is sourced from PubChem (CID 165439812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).