benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C36H50N2O9 — CID 90905019

IUPACbenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=N[C@H](C(=O)OCc2ccccc2)CC1.C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C13H17NO2.C13H15NO2.C10H18O5/c2*1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-6,10,12,14H,7-9H2,1H3;2-6,12H,7-9H2,1H3;1-6H3/t10-,12-;12-;/m00./s1
InChIKeySPFHGHCSRQXBNC-QXVXLZHNSA-N
MW654.80 g/mol
LogP7.10
Rot. Bonds6

About benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 90905019) has the molecular formula C36H50N2O9 and a molecular weight of 654.80 g/mol. Its IUPAC name is benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Namebenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID90905019
Molecular FormulaC36H50N2O9
Molecular Weight654.80 g/mol
Exact Mass654.35
IUPAC Namebenzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=N[C@H](C(=O)OCc2ccccc2)CC1.C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C13H17NO2.C13H15NO2.C10H18O5/c2*1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-6,10,12,14H,7-9H2,1H3;2-6,12H,7-9H2,1H3;1-6H3/t10-,12-;12-;/m00./s1
InChIKeySPFHGHCSRQXBNC-QXVXLZHNSA-N
XLogP7.10
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 150065118
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
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CID 123705282
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benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
CID 11024523
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
CID 90886408
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CID 58030139
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CID 15837692
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 90905019) is benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=N[C@H](C(=O)OCc2ccccc2)CC1.C[C@H]1CC[C@@H](C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is SPFHGHCSRQXBNC-QXVXLZHNSA-N. The full InChI is InChI=1S/C13H17NO2.C13H15NO2.C10H18O5/c2*1-10-7-8-12(14-10)13(15)16-9-11-5-3-2-4-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-6,10,12,14H,7-9H2,1H3;2-6,12H,7-9H2,1H3;1-6H3/t10-,12-;12-;/m00./s1.
What are the key properties of benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 654.80 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;benzyl (2S,5S)-5-methylpyrrolidine-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 90905019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).