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

C17H31NO4 — CID 59201544

IUPACtert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](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/t13-/m0/s1
InChIKeyUJAKXJUMIYZSQS-ZDUSSCGKSA-N
MW313.44 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59201544) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59201544
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](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/t13-/m0/s1
InChIKeyUJAKXJUMIYZSQS-ZDUSSCGKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59201544) is tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2(O)CCCCC2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UJAKXJUMIYZSQS-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-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 (4S)-4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59201544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).