tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate

C26H34N2O4 — CID 121396725

IUPACtert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate
SMILESCOC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-24(29)18-28-22(19-31-4)15-23(25(28)30)27(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyYBUGFYJQEUFKBS-GOTSBHOMSA-N
MW438.57 g/mol
LogP3.65
Rot. Bonds9

About tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate

tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate (PubChem CID 121396725) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate
PubChem CID121396725
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate
SMILESCOC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-24(29)18-28-22(19-31-4)15-23(25(28)30)27(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyYBUGFYJQEUFKBS-GOTSBHOMSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate (CID 121396725) is tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate is COC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate?
The InChIKey is YBUGFYJQEUFKBS-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26(2,3)32-24(29)18-28-22(19-31-4)15-23(25(28)30)27(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate?
tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate has a molecular weight of 438.57 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-3-(dibenzylamino)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 121396725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).