benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate

C20H29N2O4+ — CID 91404303

IUPACbenzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[N@+]12CC[C@]1(C)CC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)21-22-11-10-20(22,4)12-16(13-22)17(23)25-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/p+1/t16?,20-,22+/m1/s1
InChIKeyHFEMMOBREUABRO-RGMQVPTHSA-O
MW361.46 g/mol
LogP3.17
Rot. Bonds4

About benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 91404303) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID91404303
Molecular FormulaC20H29N2O4+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Namebenzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[N@+]12CC[C@]1(C)CC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)21-22-11-10-20(22,4)12-16(13-22)17(23)25-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/p+1/t16?,20-,22+/m1/s1
InChIKeyHFEMMOBREUABRO-RGMQVPTHSA-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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Related Compounds

benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate
CID 91444569
1-Tert-butoxycarbonyl-3-benzyloxycarbonyl-3-azabicyclo[3.2.0]heptane
CID 22100528
benzyl (3R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate
CID 53811613
benzyl (3R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-propylpyrrolidine-3-carboxylate
CID 53882925
benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
CID 57100080
benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate
CID 57265480
benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-propylpyrrolidine-3-carboxylate
CID 57273862
1-[(1,1-Dimethylethoxycarbonyl)amino]-piperidine-4-carboxylic acid benzyl ester
CID 66741633
Tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 67339368
(1S,5S)-3-Benzyloxycarbonyl-6-methylene-3-azabicyclo[3.2.0]heptane-1-carboxylic acid tert-butyl ester
CID 67490991
1-O-benzyl 3-O-tert-butyl (3S)-1-aminopyrrolidin-1-ium-1,3-dicarboxylate
CID 88068034
1-O-benzyl 3-O-tert-butyl (3R)-1-aminopyrrolidin-1-ium-1,3-dicarboxylate
CID 88068061

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate (CID 91404303) is benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N[N@+]12CC[C@]1(C)CC(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is HFEMMOBREUABRO-RGMQVPTHSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)21-22-11-10-20(22,4)12-16(13-22)17(23)25-14-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/p+1/t16?,20-,22+/m1/s1.
What are the key properties of benzyl (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5S)-5-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 (1S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-azoniabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 91404303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).