ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate

C13H24N2O4 — CID 78942507

IUPACethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC[C@H]1CO
InChIInChI=1S/C13H24N2O4/c1-2-19-13(18)6-3-7-14-12(17)9-15-8-4-5-11(15)10-16/h11,16H,2-10H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyPGPLYNOLGFDJPW-NSHDSACASA-N
MW272.34 g/mol
LogP-0.10
Rot. Bonds8

About ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 78942507) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID78942507
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCC[C@H]1CO
InChIInChI=1S/C13H24N2O4/c1-2-19-13(18)6-3-7-14-12(17)9-15-8-4-5-11(15)10-16/h11,16H,2-10H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyPGPLYNOLGFDJPW-NSHDSACASA-N
XLogP-0.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 5-0.10
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

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 62014539
ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 86952132
methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 94449392
2-[2-(hydroxymethyl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 60684865
4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906165
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(2-methylcyclohexyl)oxyethyl]acetamide
CID 110921438
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
CID 104976711
4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid
CID 129148571
ethyl 1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]pyrrolidine-2-carboxylate
CID 62028758
2-(2-ethylpiperidin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 43509674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 78942507) is ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCC[C@H]1CO.
What is the InChIKey of ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is PGPLYNOLGFDJPW-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O4/c1-2-19-13(18)6-3-7-14-12(17)9-15-8-4-5-11(15)10-16/h11,16H,2-10H2,1H3,(H,14,17)/t11-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 272.34 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 78942507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).