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

C20H23NO4 — CID 18655658

IUPACtert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1Cc1cccc2ccccc12
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-16(17(22)12-18(21)23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyNSIRJQOLHWGSCU-SJORKVTESA-N
MW341.41 g/mol
LogP3.28
Rot. Bonds2

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

tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 18655658) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID18655658
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nametert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1Cc1cccc2ccccc12
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-16(17(22)12-18(21)23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyNSIRJQOLHWGSCU-SJORKVTESA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.28
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)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate (CID 18655658) is tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H](O)[C@H]1Cc1cccc2ccccc12.
What is the InChIKey of tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is NSIRJQOLHWGSCU-SJORKVTESA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-16(17(22)12-18(21)23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,16-17,22H,11-12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hydroxy-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18655658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).