1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C16H29N3O2 — CID 100837891

IUPAC1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCCO3)C[C@@H]2C)CC1
InChIInChI=1S/C16H29N3O2/c1-13-10-17(11-15-4-3-9-21-15)12-16(13)19-7-5-18(6-8-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15-,16+/m0/s1
InChIKeyQETRANVCDIKPDR-CWRNSKLLSA-N
MW295.43 g/mol
LogP0.65
Rot. Bonds3

About 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 100837891) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID100837891
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCCO3)C[C@@H]2C)CC1
InChIInChI=1S/C16H29N3O2/c1-13-10-17(11-15-4-3-9-21-15)12-16(13)19-7-5-18(6-8-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15-,16+/m0/s1
InChIKeyQETRANVCDIKPDR-CWRNSKLLSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
1-[4-[(3S,4R)-4-methyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461809
1-[4-[1-(2-cyclopentylethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71927805
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927787
(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 98848765
4-methyl-1-(oxan-2-ylmethyl)pyrrolidin-3-ol
CID 127008908
2-[(3S,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 98772786
1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98787428
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 100837891) is 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(C[C@@H]3CCCO3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QETRANVCDIKPDR-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13-10-17(11-15-4-3-9-21-15)12-16(13)19-7-5-18(6-8-19)14(2)20/h13,15-16H,3-12H2,1-2H3/t13-,15-,16+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 295.43 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 100837891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).