ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate

C13H25N3O3 — CID 104976711

IUPACethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H25N3O3/c1-3-19-13(18)5-4-6-15-12(17)10-16-8-7-14-11(2)9-16/h11,14H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyKGNUFXHMXVHBHC-NSHDSACASA-N
MW271.36 g/mol
LogP-0.26
Rot. Bonds7

About ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate (PubChem CID 104976711) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
PubChem CID104976711
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nameethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H25N3O3/c1-3-19-13(18)5-4-6-15-12(17)10-16-8-7-14-11(2)9-16/h11,14H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyKGNUFXHMXVHBHC-NSHDSACASA-N
XLogP-0.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
ethyl N-[2-(3-methylpiperazin-1-yl)acetyl]carbamate
CID 65450366
N-carbamoyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976909
2-(3-methylpiperazin-1-yl)-N-(3-phenylpropyl)acetamide
CID 65449797
N-methyl-2-[(3R)-3-methylpiperazin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 104975660
N-(ethylcarbamoyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976988
ethyl 4-(3-piperidin-2-ylpropanoylamino)butanoate
CID 64576385
methyl 4-[[2-(2,5-dimethylpiperazin-1-yl)acetyl]amino]butanoate
CID 64980819
ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate
CID 66419936
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 78942507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate (CID 104976711) is ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCN[C@@H](C)C1.
What is the InChIKey of ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is KGNUFXHMXVHBHC-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-19-13(18)5-4-6-15-12(17)10-16-8-7-14-11(2)9-16/h11,14H,3-10H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 271.36 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 104976711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).