1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone

C14H27N3O — CID 167190623

IUPAC1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CCN(C(C)C)C2)CC1
InChIInChI=1S/C14H27N3O/c1-12(2)17-5-4-14(11-17)10-15-6-8-16(9-7-15)13(3)18/h12,14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyXSEHXVSMPVKJDU-AWEZNQCLSA-N
MW253.39 g/mol
LogP0.88
Rot. Bonds3

About 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 167190623) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID167190623
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2CCN(C(C)C)C2)CC1
InChIInChI=1S/C14H27N3O/c1-12(2)17-5-4-14(11-17)10-15-6-8-16(9-7-15)13(3)18/h12,14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyXSEHXVSMPVKJDU-AWEZNQCLSA-N
XLogP0.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 170617031
2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 170613851
1-ethyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
CID 170266000
1-methyl-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
CID 170617047
(4-propan-2-ylpiperazin-1-yl)-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 166021048
2-propan-2-yl-7-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 167417819
N-methyl-N-[3-oxo-3-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]propyl]acetamide
CID 170620925
2-propan-2-yl-6-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-2,6-diazaspiro[3.3]heptane
CID 170666585
ethane;2-[methyl(propan-2-yl)amino]-1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 167478965
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
1-propan-2-yl-4-[(1-prop-1-en-2-ylpiperidin-4-yl)methyl]piperazine
CID 167125945
7-propan-2-yl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 167417878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone (CID 167190623) is 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@@H]2CCN(C(C)C)C2)CC1.
What is the InChIKey of 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is XSEHXVSMPVKJDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(2)17-5-4-14(11-17)10-15-6-8-16(9-7-15)13(3)18/h12,14H,4-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 253.39 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).