tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate

C16H29N3O3 — CID 56808667

IUPACtert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
SMILESC=CCNC(=O)CN1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-5-7-17-14(20)13-19-11-9-18(10-12-19)8-6-15(21)22-16(2,3)4/h5H,1,6-13H2,2-4H3,(H,17,20)
InChIKeyQQUNOINEWLLYSW-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.64
Rot. Bonds7

About tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate

tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate (PubChem CID 56808667) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
PubChem CID56808667
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
SMILESC=CCNC(=O)CN1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-5-7-17-14(20)13-19-11-9-18(10-12-19)8-6-15(21)22-16(2,3)4/h5H,1,6-13H2,2-4H3,(H,17,20)
InChIKeyQQUNOINEWLLYSW-UHFFFAOYSA-N
XLogP0.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 60711965
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-(4-butanoylpiperazin-1-yl)-N-prop-2-enylacetamide
CID 60708203
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetamide
CID 55432329
3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43522344
2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 79805132
2-[4-[2-(ethylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30967520
tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 129271796
2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
CID 114897489
3-(azepan-1-yl)-N-prop-2-enylpropanamide
CID 109011875
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 54875154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate (CID 56808667) is tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate is C=CCNC(=O)CN1CCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The InChIKey is QQUNOINEWLLYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-5-7-17-14(20)13-19-11-9-18(10-12-19)8-6-15(21)22-16(2,3)4/h5H,1,6-13H2,2-4H3,(H,17,20).
What are the key properties of tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate has a molecular weight of 311.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 56808667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).