2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate

C14H22ClNO4 — CID 165439073

IUPAC2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2[C@H](C(=O)OCCl)[C@H]21
InChIInChI=1S/C14H22ClNO4/c1-14(2,3)20-13(18)16-7-5-4-6-9-10(11(9)16)12(17)19-8-15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyOKTDUINGRQBTBP-DCAQKATOSA-N
MW303.79 g/mol
LogP2.76
Rot. Bonds2

About 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate

2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate (PubChem CID 165439073) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
PubChem CID165439073
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2[C@H](C(=O)OCCl)[C@H]21
InChIInChI=1S/C14H22ClNO4/c1-14(2,3)20-13(18)16-7-5-4-6-9-10(11(9)16)12(17)19-8-15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyOKTDUINGRQBTBP-DCAQKATOSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.76
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

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CID 165439812
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CID 97357236
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CID 165440777
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CID 91971112
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
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tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate (CID 165439073) is 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]2[C@H](C(=O)OCCl)[C@H]21.
What is the InChIKey of 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate?
The InChIKey is OKTDUINGRQBTBP-DCAQKATOSA-N. The full InChI is InChI=1S/C14H22ClNO4/c1-14(2,3)20-13(18)16-7-5-4-6-9-10(11(9)16)12(17)19-8-15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of 2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate?
2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate has a molecular weight of 303.79 g/mol, XLogP of 2.76, 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 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate is sourced from PubChem (CID 165439073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).