acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine

C38H72N6O7 — CID 158038673

IUPACacetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine
SMILESC1CNC(CC2CCCN2)C1.CC(=O)N1CCCC1C.CC(=O)N1CCCC1CC1CCCN1C(C)=O.CC(=O)O.CC(=O)O.CC1CCCN1
InChIInChI=1S/C13H22N2O2.C9H18N2.C7H13NO.C5H11N.2C2H4O2/c1-10(16)14-7-3-5-12(14)9-13-6-4-8-15(13)11(2)17;1-3-8(10-5-1)7-9-4-2-6-11-9;1-6-4-3-5-8(6)7(2)9;1-5-3-2-4-6-5;2*1-2(3)4/h12-13H,3-9H2,1-2H3;8-11H,1-7H2;6H,3-5H2,1-2H3;5-6H,2-4H2,1H3;2*1H3,(H,3,4)
InChIKeyCZUDMNXETYAONM-UHFFFAOYSA-N
MW725.03 g/mol
LogP4.24
Rot. Bonds4

About acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine

acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine (PubChem CID 158038673) has the molecular formula C38H72N6O7 and a molecular weight of 725.03 g/mol. Its IUPAC name is acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine.

Molecular Properties

Compound Nameacetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine
PubChem CID158038673
Molecular FormulaC38H72N6O7
Molecular Weight725.03 g/mol
Exact Mass724.55
IUPAC Nameacetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine
SMILESC1CNC(CC2CCCN2)C1.CC(=O)N1CCCC1C.CC(=O)N1CCCC1CC1CCCN1C(C)=O.CC(=O)O.CC(=O)O.CC1CCCN1
InChIInChI=1S/C13H22N2O2.C9H18N2.C7H13NO.C5H11N.2C2H4O2/c1-10(16)14-7-3-5-12(14)9-13-6-4-8-15(13)11(2)17;1-3-8(10-5-1)7-9-4-2-6-11-9;1-6-4-3-5-8(6)7(2)9;1-5-3-2-4-6-5;2*1-2(3)4/h12-13H,3-9H2,1-2H3;8-11H,1-7H2;6H,3-5H2,1-2H3;5-6H,2-4H2,1H3;2*1H3,(H,3,4)
InChIKeyCZUDMNXETYAONM-UHFFFAOYSA-N
XLogP4.24
TPSA171.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.03
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine with MolForge

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Related Compounds

ethane;methane;2-methylpiperidine;bis(1-(2-methylpiperidin-1-yl)ethanone)
CID 159317096
1-(2-methylpiperidin-1-yl)-2-piperidin-2-ylethanone
CID 43151335
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119757583
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 107217877
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 107218090
1-(2,3-dimethylpiperidin-1-yl)-2-pyrrolidin-2-ylethanone
CID 62122858
acetic acid;2-(2-methylpropyl)pyrrolidine
CID 178163364
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
CID 142572417
2-(1-acetylpyrrolidin-2-yl)acetamide
CID 127011222
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine?
The IUPAC name of acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine (CID 158038673) is acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine.
What is the SMILES notation for acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine?
The canonical SMILES for acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine is C1CNC(CC2CCCN2)C1.CC(=O)N1CCCC1C.CC(=O)N1CCCC1CC1CCCN1C(C)=O.CC(=O)O.CC(=O)O.CC1CCCN1.
What is the InChIKey of acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine?
The InChIKey is CZUDMNXETYAONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.C9H18N2.C7H13NO.C5H11N.2C2H4O2/c1-10(16)14-7-3-5-12(14)9-13-6-4-8-15(13)11(2)17;1-3-8(10-5-1)7-9-4-2-6-11-9;1-6-4-3-5-8(6)7(2)9;1-5-3-2-4-6-5;2*1-2(3)4/h12-13H,3-9H2,1-2H3;8-11H,1-7H2;6H,3-5H2,1-2H3;5-6H,2-4H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine?
acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine has a molecular weight of 725.03 g/mol, XLogP of 4.24, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[2-[(1-acetylpyrrolidin-2-yl)methyl]pyrrolidin-1-yl]ethanone;2-methylpyrrolidine;1-(2-methylpyrrolidin-1-yl)ethanone;2-(pyrrolidin-2-ylmethyl)pyrrolidine is sourced from PubChem (CID 158038673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).