3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H27ClN2O3 — CID 42404378

IUPAC3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CC[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)N1CCCC1
InChIInChI=1S/C20H27ClN2O3/c21-17-11-19-18(25-14-26-19)10-16(17)13-22-7-3-4-15(12-22)5-6-20(24)23-8-1-2-9-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1
InChIKeyQHTHNUYMUIYEIN-HNNXBMFYSA-N
MW378.90 g/mol
LogP3.68
Rot. Bonds5

About 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42404378) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42404378
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CC[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)N1CCCC1
InChIInChI=1S/C20H27ClN2O3/c21-17-11-19-18(25-14-26-19)10-16(17)13-22-7-3-4-15(12-22)5-6-20(24)23-8-1-2-9-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1
InChIKeyQHTHNUYMUIYEIN-HNNXBMFYSA-N
XLogP3.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45187219
3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 26401954
3-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45227276
3-[(3R)-1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 97270149
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45198658
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
3-[(3R)-1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42415670
3-[(3R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 42453478
3-[(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propanamide
CID 97157958
2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 28770030

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42404378) is 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CC[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)N1CCCC1.
What is the InChIKey of 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QHTHNUYMUIYEIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c21-17-11-19-18(25-14-26-19)10-16(17)13-22-7-3-4-15(12-22)5-6-20(24)23-8-1-2-9-23/h10-11,15H,1-9,12-14H2/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 378.90 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42404378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).