methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate

C22H27N3O4 — CID 97334916

IUPACmethyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2ccc(OCc3ccccn3)cc2)[C@@H](C)C1
InChIInChI=1S/C22H27N3O4/c1-17-15-24(12-10-21(26)28-2)13-14-25(17)22(27)18-6-8-20(9-7-18)29-16-19-5-3-4-11-23-19/h3-9,11,17H,10,12-16H2,1-2H3/t17-/m0/s1
InChIKeySAHZFUZKAPIGFA-KRWDZBQOSA-N
MW397.48 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate

methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate (PubChem CID 97334916) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate
PubChem CID97334916
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)c2ccc(OCc3ccccn3)cc2)[C@@H](C)C1
InChIInChI=1S/C22H27N3O4/c1-17-15-24(12-10-21(26)28-2)13-14-25(17)22(27)18-6-8-20(9-7-18)29-16-19-5-3-4-11-23-19/h3-9,11,17H,10,12-16H2,1-2H3/t17-/m0/s1
InChIKeySAHZFUZKAPIGFA-KRWDZBQOSA-N
XLogP2.37
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate (CID 97334916) is methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)c2ccc(OCc3ccccn3)cc2)[C@@H](C)C1.
What is the InChIKey of methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate?
The InChIKey is SAHZFUZKAPIGFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17-15-24(12-10-21(26)28-2)13-14-25(17)22(27)18-6-8-20(9-7-18)29-16-19-5-3-4-11-23-19/h3-9,11,17H,10,12-16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate?
methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate has a molecular weight of 397.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-methyl-4-[4-(pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 97334916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).