methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C20H30N4O5 — CID 3733336

IUPACmethyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=CCNC(=O)NC1CC(C(=O)N2CCCC2C(=O)OC)N(C(=O)C=C(C)C)C1
InChIInChI=1S/C20H30N4O5/c1-5-8-21-20(28)22-14-11-16(24(12-14)17(25)10-13(2)3)18(26)23-9-6-7-15(23)19(27)29-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3,(H2,21,22,28)
InChIKeyZDWVHHNFPBIXRU-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.57
Rot. Bonds6

About methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3733336) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID3733336
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Namemethyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESC=CCNC(=O)NC1CC(C(=O)N2CCCC2C(=O)OC)N(C(=O)C=C(C)C)C1
InChIInChI=1S/C20H30N4O5/c1-5-8-21-20(28)22-14-11-16(24(12-14)17(25)10-13(2)3)18(26)23-9-6-7-15(23)19(27)29-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3,(H2,21,22,28)
InChIKeyZDWVHHNFPBIXRU-UHFFFAOYSA-N
XLogP0.57
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 3733336) is methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is C=CCNC(=O)NC1CC(C(=O)N2CCCC2C(=O)OC)N(C(=O)C=C(C)C)C1.
What is the InChIKey of methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZDWVHHNFPBIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-5-8-21-20(28)22-14-11-16(24(12-14)17(25)10-13(2)3)18(26)23-9-6-7-15(23)19(27)29-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3,(H2,21,22,28).
What are the key properties of methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3733336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).