tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate

C20H31N3O3 — CID 90985952

IUPACtert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN([C@H](C(=O)N(C)C)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O3/c1-15-14-22(12-13-23(15)19(25)26-20(2,3)4)17(18(24)21(5)6)16-10-8-7-9-11-16/h7-11,15,17H,12-14H2,1-6H3/t15?,17-/m0/s1
InChIKeyVSYPCIPMOPZWDE-LWKPJOBUSA-N
MW361.49 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90985952) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate
PubChem CID90985952
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN([C@H](C(=O)N(C)C)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O3/c1-15-14-22(12-13-23(15)19(25)26-20(2,3)4)17(18(24)21(5)6)16-10-8-7-9-11-16/h7-11,15,17H,12-14H2,1-6H3/t15?,17-/m0/s1
InChIKeyVSYPCIPMOPZWDE-LWKPJOBUSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Tert-butyl 4-(2-benzamidoethyl)piperazine-1-carboxylate hydrochloride
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N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide
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1-Cycloheptyl-3-(2-fluorophenyl)-4-isopropylpiperazine-2,5-dione
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N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
4-Cyclopentyl-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 3513441
methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate
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1-(4-Benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944581
1-(4-Benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate (CID 90985952) is tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate is CC1CN([C@H](C(=O)N(C)C)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VSYPCIPMOPZWDE-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-14-22(12-13-23(15)19(25)26-20(2,3)4)17(18(24)21(5)6)16-10-8-7-9-11-16/h7-11,15,17H,12-14H2,1-6H3/t15?,17-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90985952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).