benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate

C40H52N4O12 — CID 139047533

IUPACbenzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1
InChIInChI=1S/2C20H26N2O6/c2*1-20(2,3)27-18(24)21-11-7-10-15(21)16-12-17(23)28-22(16)19(25)26-13-14-8-5-4-6-9-14/h2*4-6,8-9,15-16H,7,10-13H2,1-3H3/t2*15-,16-/m00/s1
InChIKeyRCOOXJHWFRLVNA-JSWJIAEGSA-N
MW780.87 g/mol
LogP6.51
Rot. Bonds6

About benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate

benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate (PubChem CID 139047533) has the molecular formula C40H52N4O12 and a molecular weight of 780.87 g/mol. Its IUPAC name is benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
PubChem CID139047533
Molecular FormulaC40H52N4O12
Molecular Weight780.87 g/mol
Exact Mass780.36
IUPAC Namebenzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1
InChIInChI=1S/2C20H26N2O6/c2*1-20(2,3)27-18(24)21-11-7-10-15(21)16-12-17(23)28-22(16)19(25)26-13-14-8-5-4-6-9-14/h2*4-6,8-9,15-16H,7,10-13H2,1-3H3/t2*15-,16-/m00/s1
InChIKeyRCOOXJHWFRLVNA-JSWJIAEGSA-N
XLogP6.51
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The IUPAC name of benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate (CID 139047533) is benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(=O)ON1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The InChIKey is RCOOXJHWFRLVNA-JSWJIAEGSA-N. The full InChI is InChI=1S/2C20H26N2O6/c2*1-20(2,3)27-18(24)21-11-7-10-15(21)16-12-17(23)28-22(16)19(25)26-13-14-8-5-4-6-9-14/h2*4-6,8-9,15-16H,7,10-13H2,1-3H3/t2*15-,16-/m00/s1.
What are the key properties of benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate?
benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate has a molecular weight of 780.87 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 139047533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).