ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate

C14H27N3O3 — CID 116538246

IUPACethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-6-20-13(19)11(14(2,3)4)12(18)15-17-9-7-16(5)8-10-17/h11H,6-10H2,1-5H3,(H,15,18)
InChIKeyHGFSBBHQXTYJCC-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.49
Rot. Bonds4

About ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate (PubChem CID 116538246) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate
PubChem CID116538246
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nameethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-6-20-13(19)11(14(2,3)4)12(18)15-17-9-7-16(5)8-10-17/h11H,6-10H2,1-5H3,(H,15,18)
InChIKeyHGFSBBHQXTYJCC-UHFFFAOYSA-N
XLogP0.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate (CID 116538246) is ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NN1CCN(C)CC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate?
The InChIKey is HGFSBBHQXTYJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-6-20-13(19)11(14(2,3)4)12(18)15-17-9-7-16(5)8-10-17/h11H,6-10H2,1-5H3,(H,15,18).
What are the key properties of ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate has a molecular weight of 285.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoate is sourced from PubChem (CID 116538246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).