methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate

C21H31N3O5 — CID 34531234

IUPACmethyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-28-21(27)17-4-6-19(7-5-17)29-16-18(25)14-22-10-12-23(13-11-22)15-20(26)24-8-2-3-9-24/h4-7,18,25H,2-3,8-16H2,1H3/t18-/m0/s1
InChIKeyPRNNIQUEWZXUJW-SFHVURJKSA-N
MW405.50 g/mol
LogP0.45
Rot. Bonds8

About methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate

methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate (PubChem CID 34531234) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
PubChem CID34531234
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-28-21(27)17-4-6-19(7-5-17)29-16-18(25)14-22-10-12-23(13-11-22)15-20(26)24-8-2-3-9-24/h4-7,18,25H,2-3,8-16H2,1H3/t18-/m0/s1
InChIKeyPRNNIQUEWZXUJW-SFHVURJKSA-N
XLogP0.45
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate with MolForge

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Related Compounds

ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
methyl 4-[(2R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 42559903
methyl 4-[(2R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 98242648
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate (CID 34531234) is methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OC[C@@H](O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is PRNNIQUEWZXUJW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-28-21(27)17-4-6-19(7-5-17)29-16-18(25)14-22-10-12-23(13-11-22)15-20(26)24-8-2-3-9-24/h4-7,18,25H,2-3,8-16H2,1H3/t18-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate?
methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 405.50 g/mol, XLogP of 0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 34531234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).