ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate

C15H27N3O4 — CID 108957032

IUPACethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)C(C)(C)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H27N3O4/c1-5-7-16-12(19)15(3,4)13(20)17-8-10-18(11-9-17)14(21)22-6-2/h5-11H2,1-4H3,(H,16,19)
InChIKeyRFTVTMCIMZVZSY-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.84
Rot. Bonds5

About ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate

ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 108957032) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
PubChem CID108957032
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nameethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)C(C)(C)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H27N3O4/c1-5-7-16-12(19)15(3,4)13(20)17-8-10-18(11-9-17)14(21)22-6-2/h5-11H2,1-4H3,(H,16,19)
InChIKeyRFTVTMCIMZVZSY-UHFFFAOYSA-N
XLogP0.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[2-(2,2-dimethylpropanoylamino)ethyl]piperazine-1-carboxylate
CID 49670681
tert-butyl N-methyl-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]carbamate
CID 19753780
Ethyl 4-(4-acetamidobutyl)-piperazine-1-carboxylate
CID 20497518
tert-butyl N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 22010686
Tert-butyl 4-(3-aminopropanoyl)piperazine-1-carboxylate
CID 28505605
tert-butyl N-[3-oxo-3-(piperazin-1-yl)propyl]carbamate
CID 50986500
3-(4-methylpiperazin-1-yl)propyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 60071195
4-((S)-2-Amino-3-tert-butoxycarbonylamino-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 66854814
Ethyl 4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854816
2,2-Dimethylpropyl piperazine-1-carboxylate
CID 68583868
Tert-butyl 4-(3-amino-2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 68865668
tert-butyl N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]carbamate
CID 69175229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate (CID 108957032) is ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate is CCCNC(=O)C(C)(C)C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is RFTVTMCIMZVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-5-7-16-12(19)15(3,4)13(20)17-8-10-18(11-9-17)14(21)22-6-2/h5-11H2,1-4H3,(H,16,19).
What are the key properties of ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108957032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).