tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate

C23H36N2O4 — CID 10319056

IUPACtert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](Cn2ccccc2=O)OC1(C)C
InChIInChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)25-18(15-17-11-7-6-8-12-17)19(28-23(25,4)5)16-24-14-10-9-13-20(24)26/h9-10,13-14,17-19H,6-8,11-12,15-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyNJLZFOGEWMQLGJ-OALUTQOASA-N
MW404.55 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 10319056) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID10319056
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](Cn2ccccc2=O)OC1(C)C
InChIInChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)25-18(15-17-11-7-6-8-12-17)19(28-23(25,4)5)16-24-14-10-9-13-20(24)26/h9-10,13-14,17-19H,6-8,11-12,15-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyNJLZFOGEWMQLGJ-OALUTQOASA-N
XLogP4.56
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 10319056) is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](Cn2ccccc2=O)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is NJLZFOGEWMQLGJ-OALUTQOASA-N. The full InChI is InChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)25-18(15-17-11-7-6-8-12-17)19(28-23(25,4)5)16-24-14-10-9-13-20(24)26/h9-10,13-14,17-19H,6-8,11-12,15-16H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10319056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).