but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate

C17H19ClFN3O5 — CID 46198990

IUPACbut-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate
SMILESC=CCCOC(=O)N1CCC(O)(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H19ClFN3O5/c1-2-3-8-27-16(25)22-7-6-17(26,10-22)21-15(24)14(23)20-11-4-5-12(18)13(19)9-11/h2,4-5,9,26H,1,3,6-8,10H2,(H,20,23)(H,21,24)
InChIKeyVOMFBRLRLONMLB-UHFFFAOYSA-N
MW399.81 g/mol
LogP1.64
Rot. Bonds5

About but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate

but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 46198990) has the molecular formula C17H19ClFN3O5 and a molecular weight of 399.81 g/mol. Its IUPAC name is but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID46198990
Molecular FormulaC17H19ClFN3O5
Molecular Weight399.81 g/mol
Exact Mass399.10
IUPAC Namebut-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate
SMILESC=CCCOC(=O)N1CCC(O)(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H19ClFN3O5/c1-2-3-8-27-16(25)22-7-6-17(26,10-22)21-15(24)14(23)20-11-4-5-12(18)13(19)9-11/h2,4-5,9,26H,1,3,6-8,10H2,(H,20,23)(H,21,24)
InChIKeyVOMFBRLRLONMLB-UHFFFAOYSA-N
XLogP1.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate (CID 46198990) is but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate is C=CCCOC(=O)N1CCC(O)(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is VOMFBRLRLONMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O5/c1-2-3-8-27-16(25)22-7-6-17(26,10-22)21-15(24)14(23)20-11-4-5-12(18)13(19)9-11/h2,4-5,9,26H,1,3,6-8,10H2,(H,20,23)(H,21,24).
What are the key properties of but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate?
but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 399.81 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46198990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).