tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate

C19H27NO5 — CID 139787582

IUPACtert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCC3CO3)cc2)C(O)C1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-9-8-16(17(21)10-20)13-4-6-14(7-5-13)23-11-15-12-24-15/h4-7,15-17,21H,8-12H2,1-3H3
InChIKeyYUHCTVCYVXOGAE-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 139787582) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
PubChem CID139787582
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCC3CO3)cc2)C(O)C1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-9-8-16(17(21)10-20)13-4-6-14(7-5-13)23-11-15-12-24-15/h4-7,15-17,21H,8-12H2,1-3H3
InChIKeyYUHCTVCYVXOGAE-UHFFFAOYSA-N
XLogP2.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate (CID 139787582) is tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCC3CO3)cc2)C(O)C1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is YUHCTVCYVXOGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-9-8-16(17(21)10-20)13-4-6-14(7-5-13)23-11-15-12-24-15/h4-7,15-17,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 139787582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).