benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate

C20H29N2O4+ — CID 91159913

IUPACbenzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
SMILESC[C@H]1C(C(=O)OCc2ccccc2)CC2CC[N@@+]21NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-14-17(18(23)25-13-15-8-6-5-7-9-15)12-16-10-11-22(14,16)21-19(24)26-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/p+1/t14-,16?,17?,22-/m0/s1
InChIKeyBARUWDREKDSLLJ-FLCDQQBUSA-O
MW361.46 g/mol
LogP3.17
Rot. Bonds4

About benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 91159913) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID91159913
Molecular FormulaC20H29N2O4+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Namebenzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
SMILESC[C@H]1C(C(=O)OCc2ccccc2)CC2CC[N@@+]21NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-14-17(18(23)25-13-15-8-6-5-7-9-15)12-16-10-11-22(14,16)21-19(24)26-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/p+1/t14-,16?,17?,22-/m0/s1
InChIKeyBARUWDREKDSLLJ-FLCDQQBUSA-O
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate (CID 91159913) is benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate is C[C@H]1C(C(=O)OCc2ccccc2)CC2CC[N@@+]21NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is BARUWDREKDSLLJ-FLCDQQBUSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-14-17(18(23)25-13-15-8-6-5-7-9-15)12-16-10-11-22(14,16)21-19(24)26-20(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3/p+1/t14-,16?,17?,22-/m0/s1.
What are the key properties of benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 91159913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).