tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate

C14H23N3O4 — CID 153321396

IUPACtert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCn1ccc([C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)n1
InChIInChI=1S/C14H23N3O4/c1-13(2,3)21-12(19)17-8-6-14(20,11(18)9-17)10-5-7-16(4)15-10/h5,7,11,18,20H,6,8-9H2,1-4H3/t11-,14-/m1/s1
InChIKeyMSTDMIVQXRAYDT-BXUZGUMPSA-N
MW297.36 g/mol
LogP0.61
Rot. Bonds1

About tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate (PubChem CID 153321396) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
PubChem CID153321396
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nametert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCn1ccc([C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)n1
InChIInChI=1S/C14H23N3O4/c1-13(2,3)21-12(19)17-8-6-14(20,11(18)9-17)10-5-7-16(4)15-10/h5,7,11,18,20H,6,8-9H2,1-4H3/t11-,14-/m1/s1
InChIKeyMSTDMIVQXRAYDT-BXUZGUMPSA-N
XLogP0.61
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate (CID 153321396) is tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate is Cn1ccc([C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)n1.
What is the InChIKey of tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The InChIKey is MSTDMIVQXRAYDT-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-13(2,3)21-12(19)17-8-6-14(20,11(18)9-17)10-5-7-16(4)15-10/h5,7,11,18,20H,6,8-9H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-dihydroxy-4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 153321396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).