tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate

C23H33NO4 — CID 18655650

IUPACtert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)[C@H](O)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H33NO4/c1-23(2,3)28-22(27)24-19(15-17-12-8-5-9-13-17)20(25)18(21(24)26)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-20,25H,5,8-9,12-15H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyGADIASMEPXVXQD-AQNXPRMDSA-N
MW387.52 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate (PubChem CID 18655650) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
PubChem CID18655650
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Nametert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)[C@H](O)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H33NO4/c1-23(2,3)28-22(27)24-19(15-17-12-8-5-9-13-17)20(25)18(21(24)26)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-20,25H,5,8-9,12-15H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyGADIASMEPXVXQD-AQNXPRMDSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate (CID 18655650) is tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)[C@H](O)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
The InChIKey is GADIASMEPXVXQD-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H33NO4/c1-23(2,3)28-22(27)24-19(15-17-12-8-5-9-13-17)20(25)18(21(24)26)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-20,25H,5,8-9,12-15H2,1-3H3/t18-,19-,20+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).