2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid

C36H66N6O6 — CID 170620680

IUPAC2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid
SMILESCC1CCC(C2CCN(CC(=O)O)CC2)NC1.COC(=O)CN1CCC(C2CCCN2)CC1.O=C(O)CN1CCCC(C2CCCN2)C1
InChIInChI=1S/C13H24N2O2.C12H22N2O2.C11H20N2O2/c1-10-2-3-12(14-8-10)11-4-6-15(7-5-11)9-13(16)17;1-16-12(15)9-14-7-4-10(5-8-14)11-3-2-6-13-11;14-11(15)8-13-6-2-3-9(7-13)10-4-1-5-12-10/h10-12,14H,2-9H2,1H3,(H,16,17);10-11,13H,2-9H2,1H3;9-10,12H,1-8H2,(H,14,15)
InChIKeyLUDQVRZOBPSEKG-UHFFFAOYSA-N
MW678.96 g/mol
LogP2.33
Rot. Bonds9

About 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid

2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid (PubChem CID 170620680) has the molecular formula C36H66N6O6 and a molecular weight of 678.96 g/mol. Its IUPAC name is 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid
PubChem CID170620680
Molecular FormulaC36H66N6O6
Molecular Weight678.96 g/mol
Exact Mass678.50
IUPAC Name2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid
SMILESCC1CCC(C2CCN(CC(=O)O)CC2)NC1.COC(=O)CN1CCC(C2CCCN2)CC1.O=C(O)CN1CCCC(C2CCCN2)C1
InChIInChI=1S/C13H24N2O2.C12H22N2O2.C11H20N2O2/c1-10-2-3-12(14-8-10)11-4-6-15(7-5-11)9-13(16)17;1-16-12(15)9-14-7-4-10(5-8-14)11-3-2-6-13-11;14-11(15)8-13-6-2-3-9(7-13)10-4-1-5-12-10/h10-12,14H,2-9H2,1H3,(H,16,17);10-11,13H,2-9H2,1H3;9-10,12H,1-8H2,(H,14,15)
InChIKeyLUDQVRZOBPSEKG-UHFFFAOYSA-N
XLogP2.33
TPSA146.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.96
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid with MolForge

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Related Compounds

2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid
CID 60978434
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
4-[[2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 60978691
1-[3-[(2R,5S)-5-methylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 164751842
N-propan-2-yl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259652
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556
N,N-di(propan-2-yl)-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259221
methyl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464672
methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylacetate
CID 63259471
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
N-butyl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259352
1-(2-methylidenebutyl)-3-pyrrolidin-2-ylpiperidine
CID 66046701

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid (CID 170620680) is 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid is CC1CCC(C2CCN(CC(=O)O)CC2)NC1.COC(=O)CN1CCC(C2CCCN2)CC1.O=C(O)CN1CCCC(C2CCCN2)C1.
What is the InChIKey of 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid?
The InChIKey is LUDQVRZOBPSEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C12H22N2O2.C11H20N2O2/c1-10-2-3-12(14-8-10)11-4-6-15(7-5-11)9-13(16)17;1-16-12(15)9-14-7-4-10(5-8-14)11-3-2-6-13-11;14-11(15)8-13-6-2-3-9(7-13)10-4-1-5-12-10/h10-12,14H,2-9H2,1H3,(H,16,17);10-11,13H,2-9H2,1H3;9-10,12H,1-8H2,(H,14,15).
What are the key properties of 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid?
2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid has a molecular weight of 678.96 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylpiperidin-2-yl)piperidin-1-yl]acetic acid;methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetate;2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 170620680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).