propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C21H30N2O5 — CID 4944987

IUPACpropan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)28-19(25)12-17-20(26)22-10-11-23(17)18(24)13-27-16-8-6-15(7-9-16)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)
InChIKeyBJUVBTDRKWDHBW-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.03
Rot. Bonds6

About propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4944987) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4944987
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namepropan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)28-19(25)12-17-20(26)22-10-11-23(17)18(24)13-27-16-8-6-15(7-9-16)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)
InChIKeyBJUVBTDRKWDHBW-UHFFFAOYSA-N
XLogP2.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Clavariopsin A
CID 485234
cyclo[N(Me)Asp(OtBu)(OtBu)-N(Me)Ile-N(Me)Ile-Gly-N(Me)Val-Tyr(Me)-D-OAla-D-Pip-D-N(Me)Val-D-Val]
CID 70691030
Clavariopsin B
CID 485235
Methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 3339339
2-(4-tert-butylphenoxy)-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide
CID 16015436
2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 16188682
[2-(Cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24980259
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2R)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 44276584
(2R)-2-((2S)-2-isopropyl-4-oxo-4-(3-phenoxypiperidin-1-yl)butanamido)-3-oxopropanoic acid
CID 49864341
2-(4-tert-Butyl-phenoxy)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 2947712
Clavariopsin I
CID 145720976
Clavariopsin C
CID 145720977

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 4944987) is propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BJUVBTDRKWDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)28-19(25)12-17-20(26)22-10-11-23(17)18(24)13-27-16-8-6-15(7-9-16)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26).
What are the key properties of propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 390.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4944987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).