2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride

C14H25ClN2O4 — CID 146049374

IUPAC2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1[C@H]2C[C@H]([C@@H](N)C2)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-5-19-12(17)11-8-6-9(15)10(7-8)16(11)13(18)20-14(2,3)4;/h8-11H,5-7,15H2,1-4H3;1H/t8-,9+,10-,11+;/m1./s1
InChIKeyZRPBPIHADJKKLN-RTBBDAMFSA-N
MW320.82 g/mol
LogP1.70
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride

2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride (PubChem CID 146049374) has the molecular formula C14H25ClN2O4 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
PubChem CID146049374
Molecular FormulaC14H25ClN2O4
Molecular Weight320.82 g/mol
Exact Mass320.15
IUPAC Name2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1[C@H]2C[C@H]([C@@H](N)C2)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-5-19-12(17)11-8-6-9(15)10(7-8)16(11)13(18)20-14(2,3)4;/h8-11H,5-7,15H2,1-4H3;1H/t8-,9+,10-,11+;/m1./s1
InChIKeyZRPBPIHADJKKLN-RTBBDAMFSA-N
XLogP1.70
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride (CID 146049374) is 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride is CCOC(=O)[C@@H]1[C@H]2C[C@H]([C@@H](N)C2)N1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The InChIKey is ZRPBPIHADJKKLN-RTBBDAMFSA-N. The full InChI is InChI=1S/C14H24N2O4.ClH/c1-5-19-12(17)11-8-6-9(15)10(7-8)16(11)13(18)20-14(2,3)4;/h8-11H,5-7,15H2,1-4H3;1H/t8-,9+,10-,11+;/m1./s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 146049374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).