ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate

C20H38N4O4 — CID 111729471

IUPACethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N4O4/c1-6-27-17(25)11-9-7-8-10-13-22-18(21-5)24-14-12-16(15-24)23-19(26)28-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22)(H,23,26)
InChIKeyMPUCRWMZLLKKSB-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.67
Rot. Bonds9

About ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate

ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate (PubChem CID 111729471) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
PubChem CID111729471
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nameethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N4O4/c1-6-27-17(25)11-9-7-8-10-13-22-18(21-5)24-14-12-16(15-24)23-19(26)28-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22)(H,23,26)
InChIKeyMPUCRWMZLLKKSB-UHFFFAOYSA-N
XLogP2.67
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730587
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729253
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
tert-butyl N-[1-[N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730102
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate (CID 111729471) is ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate?
The InChIKey is MPUCRWMZLLKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-6-27-17(25)11-9-7-8-10-13-22-18(21-5)24-14-12-16(15-24)23-19(26)28-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22)(H,23,26).
What are the key properties of ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate?
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate has a molecular weight of 398.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate is sourced from PubChem (CID 111729471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).