benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

C24H28N2O5 — CID 9297508

IUPACbenzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1cccc(C)c1O[C@@H](C)C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O5/c1-16-8-7-9-17(2)22(16)31-18(3)24(29)26-13-12-25-23(28)20(26)14-21(27)30-15-19-10-5-4-6-11-19/h4-11,18,20H,12-15H2,1-3H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyHATBFCMKELFESZ-ICSRJNTNSA-N
MW424.50 g/mol
LogP2.53
Rot. Bonds7

About benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 9297508) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID9297508
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namebenzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1cccc(C)c1O[C@@H](C)C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O5/c1-16-8-7-9-17(2)22(16)31-18(3)24(29)26-13-12-25-23(28)20(26)14-21(27)30-15-19-10-5-4-6-11-19/h4-11,18,20H,12-15H2,1-3H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyHATBFCMKELFESZ-ICSRJNTNSA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[1-[2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 4953360
benzyl 2-[(2R)-1-[(2R)-2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9236802
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
benzyl 2-[1-[2-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4945449
benzyl 2-[(2R)-1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 40768017
propyl 2-[(2S)-1-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9236888
methyl 2-[(2S)-1-[(2S)-2-(4-methylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 94182170
benzyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960076
benzyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6233063
benzyl 2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]acetate
CID 42426678
ethyl (E)-4-oxo-4-[[3-oxo-2-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbothioyl]amino]but-2-enoate
CID 6233076
3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
CID 17079792

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (CID 9297508) is benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is Cc1cccc(C)c1O[C@@H](C)C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is HATBFCMKELFESZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16-8-7-9-17(2)22(16)31-18(3)24(29)26-13-12-25-23(28)20(26)14-21(27)30-15-19-10-5-4-6-11-19/h4-11,18,20H,12-15H2,1-3H3,(H,25,28)/t18-,20-/m0/s1.
What are the key properties of benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9297508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).