4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid

C22H42N2O5 — CID 147767067

IUPAC4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)OCCCN1CCC(O)(C(=O)O)C(C2CCCN2CCCOC(C)C)C1
InChIInChI=1S/C22H42N2O5/c1-17(2)28-14-6-10-23-13-9-22(27,21(25)26)19(16-23)20-8-5-11-24(20)12-7-15-29-18(3)4/h17-20,27H,5-16H2,1-4H3,(H,25,26)
InChIKeyHFEWSZBPGWJUPG-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.22
Rot. Bonds12

About 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid

4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 147767067) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid
PubChem CID147767067
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Name4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)OCCCN1CCC(O)(C(=O)O)C(C2CCCN2CCCOC(C)C)C1
InChIInChI=1S/C22H42N2O5/c1-17(2)28-14-6-10-23-13-9-22(27,21(25)26)19(16-23)20-8-5-11-24(20)12-7-15-29-18(3)4/h17-20,27H,5-16H2,1-4H3,(H,25,26)
InChIKeyHFEWSZBPGWJUPG-UHFFFAOYSA-N
XLogP2.22
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hexyl 4-hydroxy-1-(3-hydroxypropyl)-2,2,6-trimethyl-6-octylpiperidine-4-carboxylate
CID 23462758
butyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
CID 23661473
decyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;oxalic acid
CID 23661474
Ethyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 62215182
ethyl 7-hydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 81610850
8-Methyl-3-propoxy-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 83225554
3-(2-Hydroxyethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 83225792
3-(3-Hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 83226036
3-Ethoxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 83226487
ethyl (1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 101659660
3-(3-Hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 103377903

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid (CID 147767067) is 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid is CC(C)OCCCN1CCC(O)(C(=O)O)C(C2CCCN2CCCOC(C)C)C1.
What is the InChIKey of 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HFEWSZBPGWJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-17(2)28-14-6-10-23-13-9-22(27,21(25)26)19(16-23)20-8-5-11-24(20)12-7-15-29-18(3)4/h17-20,27H,5-16H2,1-4H3,(H,25,26).
What are the key properties of 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid?
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 147767067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).