tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid

C24H46N2O6 — CID 170313084

IUPACtert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid
SMILESCC(O)CCC1CCN(C(=O)O)CC1.CC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27NO3.C10H19NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4;1-8(12)2-3-9-4-6-11(7-5-9)10(13)14/h11-12,16H,5-10H2,1-4H3;8-9,12H,2-7H2,1H3,(H,13,14)
InChIKeyKCEYPMGYJRJATC-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid

tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid (PubChem CID 170313084) has the molecular formula C24H46N2O6 and a molecular weight of 458.64 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid
PubChem CID170313084
Molecular FormulaC24H46N2O6
Molecular Weight458.64 g/mol
Exact Mass458.34
IUPAC Nametert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid
SMILESCC(O)CCC1CCN(C(=O)O)CC1.CC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27NO3.C10H19NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4;1-8(12)2-3-9-4-6-11(7-5-9)10(13)14/h11-12,16H,5-10H2,1-4H3;8-9,12H,2-7H2,1H3,(H,13,14)
InChIKeyKCEYPMGYJRJATC-UHFFFAOYSA-N
XLogP4.33
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid?
The IUPAC name of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid (CID 170313084) is tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid is CC(O)CCC1CCN(C(=O)O)CC1.CC(O)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid?
The InChIKey is KCEYPMGYJRJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3.C10H19NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4;1-8(12)2-3-9-4-6-11(7-5-9)10(13)14/h11-12,16H,5-10H2,1-4H3;8-9,12H,2-7H2,1H3,(H,13,14).
What are the key properties of tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid?
tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid has a molecular weight of 458.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170313084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).