1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C16H29N3O2 — CID 129461809

IUPAC1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCOC3)C[C@H]2C)CC1
InChIInChI=1S/C16H29N3O2/c1-13-9-17(10-15-3-8-21-12-15)11-16(13)19-6-4-18(5-7-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyJWDAVAPNGJKADY-VNQPRFMTSA-N
MW295.43 g/mol
LogP0.51
Rot. Bonds3

About 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129461809) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129461809
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCOC3)C[C@H]2C)CC1
InChIInChI=1S/C16H29N3O2/c1-13-9-17(10-15-3-8-21-12-15)11-16(13)19-6-4-18(5-7-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyJWDAVAPNGJKADY-VNQPRFMTSA-N
XLogP0.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129461809) is 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCOC3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is JWDAVAPNGJKADY-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13-9-17(10-15-3-8-21-12-15)11-16(13)19-6-4-18(5-7-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15+,16-/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 295.43 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129461809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).