[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C23H36N2O4 — CID 100996044

IUPAC[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(O)[C@H](OC(=O)N1C(C)(C)COC1(C)C)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-21(2)16-28-23(5,6)25(21)20(26)29-19(22(3,4)27)18-13-10-14-24(18)15-17-11-8-7-9-12-17/h7-9,11-12,18-19,27H,10,13-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyMFAGEBNALSGWIN-RBUKOAKNSA-N
MW404.55 g/mol
LogP3.77
Rot. Bonds5

About [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100996044) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID100996044
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(O)[C@H](OC(=O)N1C(C)(C)COC1(C)C)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C23H36N2O4/c1-21(2)16-28-23(5,6)25(21)20(26)29-19(22(3,4)27)18-13-10-14-24(18)15-17-11-8-7-9-12-17/h7-9,11-12,18-19,27H,10,13-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyMFAGEBNALSGWIN-RBUKOAKNSA-N
XLogP3.77
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 100996044) is [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC(C)(O)[C@H](OC(=O)N1C(C)(C)COC1(C)C)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MFAGEBNALSGWIN-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-21(2)16-28-23(5,6)25(21)20(26)29-19(22(3,4)27)18-13-10-14-24(18)15-17-11-8-7-9-12-17/h7-9,11-12,18-19,27H,10,13-16H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-hydroxy-2-methylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100996044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).