[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate

C16H29N3O2 — CID 899972

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C16H29N3O2/c1-17-7-9-19(10-8-17)6-5-16(20)21-15-11-13-3-4-14(12-15)18(13)2/h13-15H,3-12H2,1-2H3/t13-,14+,15?
InChIKeyYQPXDVZGMQYMBR-YIONKMFJSA-N
MW295.43 g/mol
LogP0.79
Rot. Bonds4

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 899972) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID899972
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C16H29N3O2/c1-17-7-9-19(10-8-17)6-5-16(20)21-15-11-13-3-4-14(12-15)18(13)2/h13-15H,3-12H2,1-2H3/t13-,14+,15?
InChIKeyYQPXDVZGMQYMBR-YIONKMFJSA-N
XLogP0.79
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Related Compounds

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(diethylamino)propanoate
CID 98116142
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
[(1S,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
CID 6968253
(1-propylpiperidin-4-yl) 3-(4-propan-2-ylpiperazin-1-yl)propanoate
CID 70927205
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
CID 101190614
CID 101190614
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
methyl 3-(4-cyclopentylpiperazin-1-yl)propanoate
CID 60745212

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate (CID 899972) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate is CN1CCN(CCC(=O)OC2C[C@H]3CC[C@@H](C2)N3C)CC1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is YQPXDVZGMQYMBR-YIONKMFJSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-17-7-9-19(10-8-17)6-5-16(20)21-15-11-13-3-4-14(12-15)18(13)2/h13-15H,3-12H2,1-2H3/t13-,14+,15?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 295.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 899972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).