carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine

C25H48N2O7 — CID 157308749

IUPACcarbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine
SMILESCC(C)OCCCN1CCC(CO)(C(=O)O)CC1.CC(C)OCCCN1CCCCC1.O=C=O
InChIInChI=1S/C13H25NO4.C11H23NO.CO2/c1-11(2)18-9-3-6-14-7-4-13(10-15,5-8-14)12(16)17;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2-1-3/h11,15H,3-10H2,1-2H3,(H,16,17);11H,3-10H2,1-2H3;
InChIKeyBCUGYTAZOWAKDM-UHFFFAOYSA-N
MW488.67 g/mol
LogP2.66
Rot. Bonds12

About carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine

carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine (PubChem CID 157308749) has the molecular formula C25H48N2O7 and a molecular weight of 488.67 g/mol. Its IUPAC name is carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine.

Molecular Properties

Compound Namecarbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine
PubChem CID157308749
Molecular FormulaC25H48N2O7
Molecular Weight488.67 g/mol
Exact Mass488.35
IUPAC Namecarbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine
SMILESCC(C)OCCCN1CCC(CO)(C(=O)O)CC1.CC(C)OCCCN1CCCCC1.O=C=O
InChIInChI=1S/C13H25NO4.C11H23NO.CO2/c1-11(2)18-9-3-6-14-7-4-13(10-15,5-8-14)12(16)17;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2-1-3/h11,15H,3-10H2,1-2H3,(H,16,17);11H,3-10H2,1-2H3;
InChIKeyBCUGYTAZOWAKDM-UHFFFAOYSA-N
XLogP2.66
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-yloxybutyl)pyrrolidine
CID 20742855
5-(3-propan-2-yloxypropyl)-5-azaspiro[2.4]heptane
CID 129270208
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-[1-(3-propan-2-yloxypropyl)pyrrolidin-2-yl]piperidine-4-carboxylic acid
CID 147767067
1-[4-(7-propan-2-yloxyheptyl)piperazin-1-yl]ethanone
CID 171735482
potassium [4-(3-propan-2-yloxypropyl)piperazin-1-yl]methanone
CID 167519739
(3aS,6aR)-2-(3-propan-2-yloxypropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679907
2-amino-1-[4-(3-propan-2-yloxypropyl)piperazin-1-yl]ethanone
CID 94265647
3-piperidin-1-ylpropyl hydrogen carbonate
CID 23210465
2-(3-propan-2-yloxypropyl)-2-azaspiro[3.3]heptane
CID 138616757
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 54958260
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine?
The IUPAC name of carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine (CID 157308749) is carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine.
What is the SMILES notation for carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine?
The canonical SMILES for carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine is CC(C)OCCCN1CCC(CO)(C(=O)O)CC1.CC(C)OCCCN1CCCCC1.O=C=O.
What is the InChIKey of carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine?
The InChIKey is BCUGYTAZOWAKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4.C11H23NO.CO2/c1-11(2)18-9-3-6-14-7-4-13(10-15,5-8-14)12(16)17;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2-1-3/h11,15H,3-10H2,1-2H3,(H,16,17);11H,3-10H2,1-2H3;.
What are the key properties of carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine?
carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine has a molecular weight of 488.67 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(hydroxymethyl)-1-(3-propan-2-yloxypropyl)piperidine-4-carboxylic acid;1-(3-propan-2-yloxypropyl)piperidine is sourced from PubChem (CID 157308749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).