tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H31NO4 — CID 68713639

IUPACtert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2(O)CCCCC2)COC1(C)C
InChIInChI=1S/C17H31NO4/c1-15(2,3)22-14(19)18-13(12-21-16(18,4)5)11-17(20)9-7-6-8-10-17/h13,20H,6-12H2,1-5H3
InChIKeyUJAKXJUMIYZSQS-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68713639) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68713639
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2(O)CCCCC2)COC1(C)C
InChIInChI=1S/C17H31NO4/c1-15(2,3)22-14(19)18-13(12-21-16(18,4)5)11-17(20)9-7-6-8-10-17/h13,20H,6-12H2,1-5H3
InChIKeyUJAKXJUMIYZSQS-UHFFFAOYSA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68713639) is tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CC2(O)CCCCC2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UJAKXJUMIYZSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-15(2,3)22-14(19)18-13(12-21-16(18,4)5)11-17(20)9-7-6-8-10-17/h13,20H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68713639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).