tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate

C20H30N2O6 — CID 59288089

IUPACtert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C(=O)[C@](CC=C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-9-11-13-14(23)20(12-10-2,21-16(25)27-18(3,4)5)15(24)22(13)17(26)28-19(6,7)8/h9-10,13H,1-2,11-12H2,3-8H3,(H,21,25)/t13-,20-/m0/s1
InChIKeySZAOILPCCVMRRR-RBZFPXEDSA-N
MW394.47 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 59288089) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID59288089
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nametert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C(=O)[C@](CC=C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-9-11-13-14(23)20(12-10-2,21-16(25)27-18(3,4)5)15(24)22(13)17(26)28-19(6,7)8/h9-10,13H,1-2,11-12H2,3-8H3,(H,21,25)/t13-,20-/m0/s1
InChIKeySZAOILPCCVMRRR-RBZFPXEDSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate (CID 59288089) is tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate is C=CC[C@H]1C(=O)[C@](CC=C)(NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is SZAOILPCCVMRRR-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-9-11-13-14(23)20(12-10-2,21-16(25)27-18(3,4)5)15(24)22(13)17(26)28-19(6,7)8/h9-10,13H,1-2,11-12H2,3-8H3,(H,21,25)/t13-,20-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxo-3,5-bis(prop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).