ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C17H29N3O4 — CID 45251897

IUPACethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C17H29N3O4/c1-2-24-16(22)8-9-18-17(23)19-14-10-15(21)20(12-14)11-13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H2,18,19,23)
InChIKeyXRFMPEVTHVGBAA-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.42
Rot. Bonds7

About ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate

ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 45251897) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID45251897
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nameethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C17H29N3O4/c1-2-24-16(22)8-9-18-17(23)19-14-10-15(21)20(12-14)11-13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H2,18,19,23)
InChIKeyXRFMPEVTHVGBAA-UHFFFAOYSA-N
XLogP1.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]propanoate
CID 45246068
ethyl 3-(cyclohexylcarbamoylamino)propanoate
CID 61173677
ethyl 3-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]propanoate
CID 25384080
3-[(1-ethyl-5-oxopyrrolidin-3-yl)carbamoylamino]propanoic acid
CID 122016506
ethyl 3-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]propanoate
CID 108875959
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 45251623
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-1H-imidazole-4-carboxamide
CID 56885981
ethyl 3-[(4-ethylcyclohexyl)carbamoylamino]propanoate
CID 17174375
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 45215715
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]but-3-enamide
CID 45195973
N-[(3R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 42393803
1-butyl-3-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]urea
CID 25281458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 45251897) is ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)NC1CC(=O)N(CC2CCCCC2)C1.
What is the InChIKey of ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is XRFMPEVTHVGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-2-24-16(22)8-9-18-17(23)19-14-10-15(21)20(12-14)11-13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H2,18,19,23).
What are the key properties of ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 339.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 45251897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).