benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate

C17H22N2O5 — CID 57265480

IUPACbenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NN1CC[C@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-19-10-9-13(14(19)20)15(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyFPLQORIJHFMETK-ZDUSSCGKSA-N
MW334.37 g/mol
LogP2.02
Rot. Bonds4

About benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate

benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate (PubChem CID 57265480) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate
PubChem CID57265480
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namebenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NN1CC[C@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-19-10-9-13(14(19)20)15(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyFPLQORIJHFMETK-ZDUSSCGKSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate (CID 57265480) is benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate is CC(C)(C)OC(=O)NN1CC[C@H](C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is FPLQORIJHFMETK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-19-10-9-13(14(19)20)15(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate?
benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 57265480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).