benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H40N2O7 — CID 59136363

IUPACbenzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H40N2O7/c1-6-33-25(34-7-2)21(16-22(30)36-27(3,4)5)28-24(31)23-19-13-14-20(15-19)29(23)26(32)35-17-18-11-9-8-10-12-18/h8-12,19-21,23,25H,6-7,13-17H2,1-5H3,(H,28,31)/t19-,20-,21-,23-/m0/s1
InChIKeyRTEJORIXVBBELF-FKEBYFGASA-N
MW504.62 g/mol
LogP3.79
Rot. Bonds11

About benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59136363) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59136363
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Namebenzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H40N2O7/c1-6-33-25(34-7-2)21(16-22(30)36-27(3,4)5)28-24(31)23-19-13-14-20(15-19)29(23)26(32)35-17-18-11-9-8-10-12-18/h8-12,19-21,23,25H,6-7,13-17H2,1-5H3,(H,28,31)/t19-,20-,21-,23-/m0/s1
InChIKeyRTEJORIXVBBELF-FKEBYFGASA-N
XLogP3.79
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870212
benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 87184928
benzyl 3-[[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70899877
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155276289
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430709
benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 124868212
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51030345
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl 3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162235352

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 59136363) is benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RTEJORIXVBBELF-FKEBYFGASA-N. The full InChI is InChI=1S/C27H40N2O7/c1-6-33-25(34-7-2)21(16-22(30)36-27(3,4)5)28-24(31)23-19-13-14-20(15-19)29(23)26(32)35-17-18-11-9-8-10-12-18/h8-12,19-21,23,25H,6-7,13-17H2,1-5H3,(H,28,31)/t19-,20-,21-,23-/m0/s1.
What are the key properties of benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59136363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).