tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H35NO4 — CID 54193648

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C19H35NO4/c1-13(21)16-15(12-14-10-8-7-9-11-14)20(19(5,6)23-16)17(22)24-18(2,3)4/h13-16,21H,7-12H2,1-6H3/t13-,15-,16-/m0/s1
InChIKeyPKFYHQALESIKCL-BPUTZDHNSA-N
MW341.49 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 54193648) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID54193648
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C19H35NO4/c1-13(21)16-15(12-14-10-8-7-9-11-14)20(19(5,6)23-16)17(22)24-18(2,3)4/h13-16,21H,7-12H2,1-6H3/t13-,15-,16-/m0/s1
InChIKeyPKFYHQALESIKCL-BPUTZDHNSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 54193648) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@H](O)[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-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PKFYHQALESIKCL-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H35NO4/c1-13(21)16-15(12-14-10-8-7-9-11-14)20(19(5,6)23-16)17(22)24-18(2,3)4/h13-16,21H,7-12H2,1-6H3/t13-,15-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 341.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 54193648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).