tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate

C28H54N2O6 — CID 175965074

IUPACtert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1.C[C@H](O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C14H27NO3/c2*1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h2*11-12,16H,5-10H2,1-4H3/t11-;/m0./s1
InChIKeyUFLNLOKUEWAVNV-MERQFXBCSA-N
MW514.75 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate

tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 175965074) has the molecular formula C28H54N2O6 and a molecular weight of 514.75 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
PubChem CID175965074
Molecular FormulaC28H54N2O6
Molecular Weight514.75 g/mol
Exact Mass514.40
IUPAC Nametert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1.C[C@H](O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C14H27NO3/c2*1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h2*11-12,16H,5-10H2,1-4H3/t11-;/m0./s1
InChIKeyUFLNLOKUEWAVNV-MERQFXBCSA-N
XLogP5.59
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate (CID 175965074) is tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate is CC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1.C[C@H](O)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is UFLNLOKUEWAVNV-MERQFXBCSA-N. The full InChI is InChI=1S/2C14H27NO3/c2*1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h2*11-12,16H,5-10H2,1-4H3/t11-;/m0./s1.
What are the key properties of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 514.75 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 175965074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).