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

C27H29NO4 — CID 18655652

IUPACtert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H29NO4/c1-27(2,3)32-26(31)28-23(17-18-9-5-4-6-10-18)24(29)22(25(28)30)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22-24,29H,16-17H2,1-3H3/t22-,23-,24+/m1/s1
InChIKeyRUDVPUJBWJMOST-SMIHKQSGSA-N
MW431.53 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 18655652) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID18655652
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nametert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H29NO4/c1-27(2,3)32-26(31)28-23(17-18-9-5-4-6-10-18)24(29)22(25(28)30)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22-24,29H,16-17H2,1-3H3/t22-,23-,24+/m1/s1
InChIKeyRUDVPUJBWJMOST-SMIHKQSGSA-N
XLogP4.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate (CID 18655652) is tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is RUDVPUJBWJMOST-SMIHKQSGSA-N. The full InChI is InChI=1S/C27H29NO4/c1-27(2,3)32-26(31)28-23(17-18-9-5-4-6-10-18)24(29)22(25(28)30)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22-24,29H,16-17H2,1-3H3/t22-,23-,24+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.75, 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)-2-benzyl-3-hydroxy-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18655652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).