2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C18H31N3O2 — CID 135144813

IUPAC2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCN1CCCC1C1CCN(C2CC3(CCN(C(=O)O)C3)C2)CC1
InChIInChI=1S/C18H31N3O2/c1-19-7-2-3-16(19)14-4-8-20(9-5-14)15-11-18(12-15)6-10-21(13-18)17(22)23/h14-16H,2-13H2,1H3,(H,22,23)
InChIKeyNFCWGOGUSSKZDF-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.33
Rot. Bonds2

About 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 135144813) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID135144813
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCN1CCCC1C1CCN(C2CC3(CCN(C(=O)O)C3)C2)CC1
InChIInChI=1S/C18H31N3O2/c1-19-7-2-3-16(19)14-4-8-20(9-5-14)15-11-18(12-15)6-10-21(13-18)17(22)23/h14-16H,2-13H2,1H3,(H,22,23)
InChIKeyNFCWGOGUSSKZDF-UHFFFAOYSA-N
XLogP2.33
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 135144813) is 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is CN1CCCC1C1CCN(C2CC3(CCN(C(=O)O)C3)C2)CC1.
What is the InChIKey of 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is NFCWGOGUSSKZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-19-7-2-3-16(19)14-4-8-20(9-5-14)15-11-18(12-15)6-10-21(13-18)17(22)23/h14-16H,2-13H2,1H3,(H,22,23).
What are the key properties of 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 321.47 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 135144813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).