methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate

C24H26N2O5 — CID 164556787

IUPACmethyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C24H26N2O5/c1-30-24(29)18-8-5-9-19(14-18)31-16-22(27)25-10-12-26(13-11-25)23(28)21-15-20(21)17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyNOTWFBSPSHLWOL-LEWJYISDSA-N
MW422.48 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate

methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate (PubChem CID 164556787) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
PubChem CID164556787
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C24H26N2O5/c1-30-24(29)18-8-5-9-19(14-18)31-16-22(27)25-10-12-26(13-11-25)23(28)21-15-20(21)17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyNOTWFBSPSHLWOL-LEWJYISDSA-N
XLogP2.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate with MolForge

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Related Compounds

2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556675
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92771904
methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(4-methoxyphenyl)-2-[4-(2-phenylcyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110611250
methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55399239
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate (CID 164556787) is methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The InChIKey is NOTWFBSPSHLWOL-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-30-24(29)18-8-5-9-19(14-18)31-16-22(27)25-10-12-26(13-11-25)23(28)21-15-20(21)17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate has a molecular weight of 422.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 164556787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).