[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate

C16H21ClN2O3 — CID 174725864

IUPAC[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CNCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)15(21)22-10-13-8-18-9-14(20)19(13)12-6-4-11(17)5-7-12/h4-7,13,18H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPIRORGKNQNMSMU-ZDUSSCGKSA-N
MW324.81 g/mol
LogP2.23
Rot. Bonds3

About [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 174725864) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID174725864
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CNCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)15(21)22-10-13-8-18-9-14(20)19(13)12-6-4-11(17)5-7-12/h4-7,13,18H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPIRORGKNQNMSMU-ZDUSSCGKSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-chlorophenyl)piperazin-2-yl]acetate
CID 23137063
[3-(4-chlorophenyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 174662539
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 88513807
tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
CID 11149464
(5-chloropyrimidin-2-yl)oxymethyl 2,2-dimethylpropanoate
CID 10977702
3-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159364
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
(3S,4R)-3-amino-1,4-bis(4-chlorophenyl)azetidin-2-one
CID 124504103
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 25119695
4-(4-aminophenyl)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)azetidin-2-one
CID 71534361

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate (CID 174725864) is [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CNCC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PIRORGKNQNMSMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-16(2,3)15(21)22-10-13-8-18-9-14(20)19(13)12-6-4-11(17)5-7-12/h4-7,13,18H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 324.81 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174725864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).