[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate

C24H26ClN3O7 — CID 67481280

IUPAC[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
SMILESCCO[C@@H]1C[C@@H](OC(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)/C=C/c2ccc(Cl)o2)C1
InChIInChI=1S/C24H26ClN3O7/c1-2-33-19-13-23(28(14-19)21(29)10-8-18-7-9-20(25)34-18)35-24(31)26-16-3-5-17(6-4-16)27-11-12-32-15-22(27)30/h3-10,19,23H,2,11-15H2,1H3,(H,26,31)/b10-8+/t19-,23-/m1/s1
InChIKeyIECVGFNUDGKICP-UDNGTQLOSA-N
MW503.94 g/mol
LogP3.52
Rot. Bonds7

About [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate

[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate (PubChem CID 67481280) has the molecular formula C24H26ClN3O7 and a molecular weight of 503.94 g/mol. Its IUPAC name is [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
PubChem CID67481280
Molecular FormulaC24H26ClN3O7
Molecular Weight503.94 g/mol
Exact Mass503.15
IUPAC Name[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
SMILESCCO[C@@H]1C[C@@H](OC(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)/C=C/c2ccc(Cl)o2)C1
InChIInChI=1S/C24H26ClN3O7/c1-2-33-19-13-23(28(14-19)21(29)10-8-18-7-9-20(25)34-18)35-24(31)26-16-3-5-17(6-4-16)27-11-12-32-15-22(27)30/h3-10,19,23H,2,11-15H2,1H3,(H,26,31)/b10-8+/t19-,23-/m1/s1
InChIKeyIECVGFNUDGKICP-UDNGTQLOSA-N
XLogP3.52
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 91559261
[(2R,4R)-4-hydroxy-1-[3-(5-methylfuran-2-yl)prop-2-enoyl]pyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 91288811
[(2R,4R)-4-hydroxy-1-(5-phenylpenta-2,4-dienoyl)pyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 90694210
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
methyl-methylidene-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyloxymethyl]phosphanium
CID 123669278
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
tert-butyl [(2R,4R)-4-hydroxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-1-yl] carbonate
CID 68958161
(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11306939

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The IUPAC name of [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate (CID 67481280) is [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate.
What is the SMILES notation for [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The canonical SMILES for [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate is CCO[C@@H]1C[C@@H](OC(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)/C=C/c2ccc(Cl)o2)C1.
What is the InChIKey of [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The InChIKey is IECVGFNUDGKICP-UDNGTQLOSA-N. The full InChI is InChI=1S/C24H26ClN3O7/c1-2-33-19-13-23(28(14-19)21(29)10-8-18-7-9-20(25)34-18)35-24(31)26-16-3-5-17(6-4-16)27-11-12-32-15-22(27)30/h3-10,19,23H,2,11-15H2,1H3,(H,26,31)/b10-8+/t19-,23-/m1/s1.
What are the key properties of [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
[(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate has a molecular weight of 503.94 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[(E)-3-(5-chlorofuran-2-yl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate is sourced from PubChem (CID 67481280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).