methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate

C30H41N3O4 — CID 133124408

IUPACmethyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
SMILESC=CCOc1ccccc1CN1CC[C@H](N2CCN(c3ccccc3OC)CC2)[C@H](CCC(=O)OC)C1
InChIInChI=1S/C30H41N3O4/c1-4-21-37-28-11-7-5-9-25(28)23-31-16-15-26(24(22-31)13-14-30(34)36-3)32-17-19-33(20-18-32)27-10-6-8-12-29(27)35-2/h4-12,24,26H,1,13-23H2,2-3H3/t24-,26+/m1/s1
InChIKeyXVQABBJPZGPXMH-RSXGOPAZSA-N
MW507.68 g/mol
LogP4.23
Rot. Bonds11

About methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate

methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate (PubChem CID 133124408) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
PubChem CID133124408
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Namemethyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
SMILESC=CCOc1ccccc1CN1CC[C@H](N2CCN(c3ccccc3OC)CC2)[C@H](CCC(=O)OC)C1
InChIInChI=1S/C30H41N3O4/c1-4-21-37-28-11-7-5-9-25(28)23-31-16-15-26(24(22-31)13-14-30(34)36-3)32-17-19-33(20-18-32)27-10-6-8-12-29(27)35-2/h4-12,24,26H,1,13-23H2,2-3H3/t24-,26+/m1/s1
InChIKeyXVQABBJPZGPXMH-RSXGOPAZSA-N
XLogP4.23
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26345080
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 56857665
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 118756858
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 45248346
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
CID 118754490

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate (CID 133124408) is methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate is C=CCOc1ccccc1CN1CC[C@H](N2CCN(c3ccccc3OC)CC2)[C@H](CCC(=O)OC)C1.
What is the InChIKey of methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?
The InChIKey is XVQABBJPZGPXMH-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-4-21-37-28-11-7-5-9-25(28)23-31-16-15-26(24(22-31)13-14-30(34)36-3)32-17-19-33(20-18-32)27-10-6-8-12-29(27)35-2/h4-12,24,26H,1,13-23H2,2-3H3/t24-,26+/m1/s1.
What are the key properties of methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate has a molecular weight of 507.68 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 133124408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).