ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate

C20H30N2O3 — CID 86952132

IUPACethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCCC1c1cc(C)cc(C)c1
InChIInChI=1S/C20H30N2O3/c1-4-25-20(24)8-5-9-21-19(23)14-22-10-6-7-18(22)17-12-15(2)11-16(3)13-17/h11-13,18H,4-10,14H2,1-3H3,(H,21,23)
InChIKeyHFDUUQISEVSHAV-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.90
Rot. Bonds8

About ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 86952132) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID86952132
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCCC1c1cc(C)cc(C)c1
InChIInChI=1S/C20H30N2O3/c1-4-25-20(24)8-5-9-21-19(23)14-22-10-6-7-18(22)17-12-15(2)11-16(3)13-17/h11-13,18H,4-10,14H2,1-3H3,(H,21,23)
InChIKeyHFDUUQISEVSHAV-UHFFFAOYSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 86952132) is ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCCC1c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is HFDUUQISEVSHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-25-20(24)8-5-9-21-19(23)14-22-10-6-7-18(22)17-12-15(2)11-16(3)13-17/h11-13,18H,4-10,14H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 346.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 86952132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).