methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate

C20H22N2O4 — CID 13057035

IUPACmethyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C20H22N2O4/c1-25-20(24)18-12-21-17(19(23)22-18)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyBOBLNVXBBVSMKF-ROUUACIJSA-N
MW354.41 g/mol
LogP1.44
Rot. Bonds6

About methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate

methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate (PubChem CID 13057035) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
PubChem CID13057035
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C20H22N2O4/c1-25-20(24)18-12-21-17(19(23)22-18)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyBOBLNVXBBVSMKF-ROUUACIJSA-N
XLogP1.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-benzyl-6-oxopiperazine-2-carboxylate
CID 13057028
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
(2R,5S)-2,5-bis[(4-phenylmethoxyphenyl)methyl]piperazine
CID 171348097
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
3-benzyl-6-[(5-phenylmethoxy-2-pyridinyl)methyl]piperazine-2,5-dione
CID 58981828
(2S)-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119296149
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296140

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate (CID 13057035) is methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate is COC(=O)[C@@H]1CN[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate?
The InChIKey is BOBLNVXBBVSMKF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-20(24)18-12-21-17(19(23)22-18)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate?
methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 13057035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).