tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate

C22H33NO4 — CID 123743477

IUPACtert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=CCC(O)COCc2ccccc2)CC1
InChIInChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19/h4-10,18,20,24H,11-17H2,1-3H3
InChIKeyPZKJZOUMXADSHC-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate

tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate (PubChem CID 123743477) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
PubChem CID123743477
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=CCC(O)COCc2ccccc2)CC1
InChIInChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19/h4-10,18,20,24H,11-17H2,1-3H3
InChIKeyPZKJZOUMXADSHC-UHFFFAOYSA-N
XLogP4.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate (CID 123743477) is tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=CCC(O)COCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate?
The InChIKey is PZKJZOUMXADSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-22(2,3)27-21(25)23-14-12-18(13-15-23)10-7-11-20(24)17-26-16-19-8-5-4-6-9-19/h4-10,18,20,24H,11-17H2,1-3H3.
What are the key properties of tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate?
tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 123743477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).