tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H36N2O5 — CID 139928733

IUPACtert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC(Oc1ncccc1O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c1-7-12-21(31-23-20(29)15-11-16-27-23)22-19(17-18-13-9-8-10-14-18)28(26(5,6)32-22)24(30)33-25(2,3)4/h8-11,13-16,19,21-22,29H,7,12,17H2,1-6H3/t19-,21?,22+/m0/s1
InChIKeyFNTXYHAUFGEVBK-KFEBLCFASA-N
MW456.58 g/mol
LogP5.32
Rot. Bonds7

About tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 139928733) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID139928733
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nametert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC(Oc1ncccc1O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c1-7-12-21(31-23-20(29)15-11-16-27-23)22-19(17-18-13-9-8-10-14-18)28(26(5,6)32-22)24(30)33-25(2,3)4/h8-11,13-16,19,21-22,29H,7,12,17H2,1-6H3/t19-,21?,22+/m0/s1
InChIKeyFNTXYHAUFGEVBK-KFEBLCFASA-N
XLogP5.32
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 139928733) is tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCC(Oc1ncccc1O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FNTXYHAUFGEVBK-KFEBLCFASA-N. The full InChI is InChI=1S/C26H36N2O5/c1-7-12-21(31-23-20(29)15-11-16-27-23)22-19(17-18-13-9-8-10-14-18)28(26(5,6)32-22)24(30)33-25(2,3)4/h8-11,13-16,19,21-22,29H,7,12,17H2,1-6H3/t19-,21?,22+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139928733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).