ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate

C18H22N4O4 — CID 70083534

IUPACethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H22N4O4/c1-3-26-16(23)10-12(2)20-18(25)21-15-8-9-22(17(15)24)14-6-4-13(11-19)5-7-14/h4-7,12,15H,3,8-10H2,1-2H3,(H2,20,21,25)/t12?,15-/m0/s1
InChIKeyXETXOGVMURXUCX-CVRLYYSRSA-N
MW358.40 g/mol
LogP1.30
Rot. Bonds6

About ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate

ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate (PubChem CID 70083534) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate
PubChem CID70083534
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H22N4O4/c1-3-26-16(23)10-12(2)20-18(25)21-15-8-9-22(17(15)24)14-6-4-13(11-19)5-7-14/h4-7,12,15H,3,8-10H2,1-2H3,(H2,20,21,25)/t12?,15-/m0/s1
InChIKeyXETXOGVMURXUCX-CVRLYYSRSA-N
XLogP1.30
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate?
The IUPAC name of ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate (CID 70083534) is ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate is CCOC(=O)CC(C)NC(=O)N[C@H]1CCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate?
The InChIKey is XETXOGVMURXUCX-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-26-16(23)10-12(2)20-18(25)21-15-8-9-22(17(15)24)14-6-4-13(11-19)5-7-14/h4-7,12,15H,3,8-10H2,1-2H3,(H2,20,21,25)/t12?,15-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate?
ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate has a molecular weight of 358.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoate is sourced from PubChem (CID 70083534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).