methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate

C17H23N3O4 — CID 96572112

IUPACmethyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(Cc2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C17H23N3O4/c1-12-4-6-14(7-5-12)10-19-8-9-20(11-15(19)21)16(22)13(2)18-17(23)24-3/h4-7,13H,8-11H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyKNSGWEZJVODSRN-CYBMUJFWSA-N
MW333.39 g/mol
LogP0.91
Rot. Bonds4

About methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 96572112) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID96572112
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(Cc2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C17H23N3O4/c1-12-4-6-14(7-5-12)10-19-8-9-20(11-15(19)21)16(22)13(2)18-17(23)24-3/h4-7,13H,8-11H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyKNSGWEZJVODSRN-CYBMUJFWSA-N
XLogP0.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[1-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70760409
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-(3-amino-2-methylbutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120501277
1-[(4-chlorophenyl)methyl]-4-[2-(2-methoxyethylamino)acetyl]piperazin-2-one;hydrochloride
CID 119795968
1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70769668
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119795947
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
CID 70733594
tert-butyl N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 64682865
4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70706068
4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 96572112) is methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C)C(=O)N1CCN(Cc2ccc(C)cc2)C(=O)C1.
What is the InChIKey of methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is KNSGWEZJVODSRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-4-6-14(7-5-12)10-19-8-9-20(11-15(19)21)16(22)13(2)18-17(23)24-3/h4-7,13H,8-11H2,1-3H3,(H,18,23)/t13-/m1/s1.
What are the key properties of methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 96572112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).