ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate

C14H27N3O3 — CID 103976239

IUPACethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC(C(C)N)C1
InChIInChI=1S/C14H27N3O3/c1-3-20-14(19)5-4-7-16-13(18)10-17-8-6-12(9-17)11(2)15/h11-12H,3-10,15H2,1-2H3,(H,16,18)
InChIKeyRMHCDZZJMMLRLE-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.12
Rot. Bonds8

About ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 103976239) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID103976239
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nameethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC(C(C)N)C1
InChIInChI=1S/C14H27N3O3/c1-3-20-14(19)5-4-7-16-13(18)10-17-8-6-12(9-17)11(2)15/h11-12H,3-10,15H2,1-2H3,(H,16,18)
InChIKeyRMHCDZZJMMLRLE-UHFFFAOYSA-N
XLogP0.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.12
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 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
CID 104976711
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 112630196
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 115969289
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
4-[[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 62027456
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 63845041
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 115969322
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 112630035
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 112630158
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(2-cyanoethyl)acetamide
CID 63847341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 103976239) is ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCC(C(C)N)C1.
What is the InChIKey of ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is RMHCDZZJMMLRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-3-20-14(19)5-4-7-16-13(18)10-17-8-6-12(9-17)11(2)15/h11-12H,3-10,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 285.39 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 103976239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).