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

C24H26N2O5 — CID 164556675

IUPACmethyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c1-30-24(29)18-9-5-6-10-21(18)31-16-22(27)25-11-13-26(14-12-25)23(28)20-15-19(20)17-7-3-2-4-8-17/h2-10,19-20H,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyKFYVECBLQKEQGE-VQTJNVASSA-N
MW422.48 g/mol
LogP2.33
Rot. Bonds6

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

methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate (PubChem CID 164556675) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
PubChem CID164556675
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c1-30-24(29)18-9-5-6-10-21(18)31-16-22(27)25-11-13-26(14-12-25)23(28)20-15-19(20)17-7-3-2-4-8-17/h2-10,19-20H,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyKFYVECBLQKEQGE-VQTJNVASSA-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

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Related Compounds

methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556787
2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164804137
methyl 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzoate
CID 2445011
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897908
2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556692
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
1-[4-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 166287114
1-(4-methoxyphenyl)-2-[4-(2-phenylcyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110611250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate (CID 164556675) is methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
The InChIKey is KFYVECBLQKEQGE-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-30-24(29)18-9-5-6-10-21(18)31-16-22(27)25-11-13-26(14-12-25)23(28)20-15-19(20)17-7-3-2-4-8-17/h2-10,19-20H,11-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate?
methyl 2-[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 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 164556675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).