ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate

C13H25N3O3 — CID 111550322

IUPACethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CC[C@@H](O)C1
InChIInChI=1S/C13H25N3O3/c1-3-14-13(16-9-7-11(17)10-16)15-8-5-6-12(18)19-4-2/h11,17H,3-10H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyHXCNGCOBVALWGJ-LLVKDONJSA-N
MW271.36 g/mol
LogP0.36
Rot. Bonds6

About ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate

ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate (PubChem CID 111550322) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
PubChem CID111550322
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nameethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CC[C@@H](O)C1
InChIInChI=1S/C13H25N3O3/c1-3-14-13(16-9-7-11(17)10-16)15-8-5-6-12(18)19-4-2/h11,17H,3-10H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyHXCNGCOBVALWGJ-LLVKDONJSA-N
XLogP0.36
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
CID 111723371
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550608
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111550834
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate (CID 111550322) is ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CC[C@@H](O)C1.
What is the InChIKey of ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate?
The InChIKey is HXCNGCOBVALWGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-14-13(16-9-7-11(17)10-16)15-8-5-6-12(18)19-4-2/h11,17H,3-10H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate?
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate has a molecular weight of 271.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate is sourced from PubChem (CID 111550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).