tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate

C16H27N3O4 — CID 140879238

IUPACtert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cn1cccn1
InChIInChI=1S/C16H27N3O4/c1-15(2,3)23-14(20)19-12(10-18-9-7-8-17-18)13(11-21-6)22-16(19,4)5/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyJNTREOCFSPZSQQ-CHWSQXEVSA-N
MW325.41 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 140879238) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID140879238
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cn1cccn1
InChIInChI=1S/C16H27N3O4/c1-15(2,3)23-14(20)19-12(10-18-9-7-8-17-18)13(11-21-6)22-16(19,4)5/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyJNTREOCFSPZSQQ-CHWSQXEVSA-N
XLogP2.27
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate (CID 140879238) is tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate is COC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1Cn1cccn1.
What is the InChIKey of tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is JNTREOCFSPZSQQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-15(2,3)23-14(20)19-12(10-18-9-7-8-17-18)13(11-21-6)22-16(19,4)5/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 140879238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).