tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate

C26H40N2O4 — CID 70072279

IUPACtert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCCC(=O)c2ccncc2)OC1(C)C
InChIInChI=1S/C26H40N2O4/c1-25(2,3)32-24(30)28-21(18-19-10-7-6-8-11-19)23(31-26(28,4)5)13-9-12-22(29)20-14-16-27-17-15-20/h14-17,19,21,23H,6-13,18H2,1-5H3
InChIKeyGECPJQFIWRMTAM-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 70072279) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
PubChem CID70072279
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Nametert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCCC(=O)c2ccncc2)OC1(C)C
InChIInChI=1S/C26H40N2O4/c1-25(2,3)32-24(30)28-21(18-19-10-7-6-8-11-19)23(31-26(28,4)5)13-9-12-22(29)20-14-16-27-17-15-20/h14-17,19,21,23H,6-13,18H2,1-5H3
InChIKeyGECPJQFIWRMTAM-UHFFFAOYSA-N
XLogP6.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate (CID 70072279) is tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CC2CCCCC2)C(CCCC(=O)c2ccncc2)OC1(C)C.
What is the InChIKey of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is GECPJQFIWRMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-25(2,3)32-24(30)28-21(18-19-10-7-6-8-11-19)23(31-26(28,4)5)13-9-12-22(29)20-14-16-27-17-15-20/h14-17,19,21,23H,6-13,18H2,1-5H3.
What are the key properties of tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70072279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).