2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate

C16H26ClNO4 — CID 165440777

IUPAC2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(C(=O)OCCl)C(C)(C)C21
InChIInChI=1S/C16H26ClNO4/c1-15(2,3)22-14(20)18-8-6-7-10-11(13(19)21-9-17)16(4,5)12(10)18/h10-12H,6-9H2,1-5H3
InChIKeyPIFBMUWTNMJCRX-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.40
Rot. Bonds2

About 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate

2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate (PubChem CID 165440777) has the molecular formula C16H26ClNO4 and a molecular weight of 331.84 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate
PubChem CID165440777
Molecular FormulaC16H26ClNO4
Molecular Weight331.84 g/mol
Exact Mass331.16
IUPAC Name2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(C(=O)OCCl)C(C)(C)C21
InChIInChI=1S/C16H26ClNO4/c1-15(2,3)22-14(20)18-8-6-7-10-11(13(19)21-9-17)16(4,5)12(10)18/h10-12H,6-9H2,1-5H3
InChIKeyPIFBMUWTNMJCRX-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate with MolForge

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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
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
CID 165439812
tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
CID 107072729
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
CID 97159702
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
CID 155769942
CID 155769942

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate (CID 165440777) is 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate is CC(C)(C)OC(=O)N1CCCC2C(C(=O)OCCl)C(C)(C)C21.
What is the InChIKey of 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate?
The InChIKey is PIFBMUWTNMJCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO4/c1-15(2,3)22-14(20)18-8-6-7-10-11(13(19)21-9-17)16(4,5)12(10)18/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate?
2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate has a molecular weight of 331.84 g/mol, XLogP of 3.40, 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 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate is sourced from PubChem (CID 165440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).