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

C26H27Cl2N3O6 — CID 91559261

IUPAC[(2R,4R)-1-[3-(3,4-dichlorophenyl)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=Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H27Cl2N3O6/c1-2-36-20-14-25(31(15-20)23(32)10-4-17-3-9-21(27)22(28)13-17)37-26(34)29-18-5-7-19(8-6-18)30-11-12-35-16-24(30)33/h3-10,13,20,25H,2,11-12,14-16H2,1H3,(H,29,34)/t20-,25-/m1/s1
InChIKeyXYLIQBDWZYXTDY-CJFMBICVSA-N
MW548.42 g/mol
LogP4.58
Rot. Bonds7

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

[(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate (PubChem CID 91559261) has the molecular formula C26H27Cl2N3O6 and a molecular weight of 548.42 g/mol. Its IUPAC name is [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
PubChem CID91559261
Molecular FormulaC26H27Cl2N3O6
Molecular Weight548.42 g/mol
Exact Mass547.13
IUPAC Name[(2R,4R)-1-[3-(3,4-dichlorophenyl)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=Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H27Cl2N3O6/c1-2-36-20-14-25(31(15-20)23(32)10-4-17-3-9-21(27)22(28)13-17)37-26(34)29-18-5-7-19(8-6-18)30-11-12-35-16-24(30)33/h3-10,13,20,25H,2,11-12,14-16H2,1H3,(H,29,34)/t20-,25-/m1/s1
InChIKeyXYLIQBDWZYXTDY-CJFMBICVSA-N
XLogP4.58
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(2R)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]pyrrolidin-2-yl] N-(4-chlorophenyl)carbamate
CID 67481818
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
CID 87749911
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The IUPAC name of [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate (CID 91559261) is [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate.
What is the SMILES notation for [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The canonical SMILES for [(2R,4R)-1-[3-(3,4-dichlorophenyl)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=Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
The InChIKey is XYLIQBDWZYXTDY-CJFMBICVSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6/c1-2-36-20-14-25(31(15-20)23(32)10-4-17-3-9-21(27)22(28)13-17)37-26(34)29-18-5-7-19(8-6-18)30-11-12-35-16-24(30)33/h3-10,13,20,25H,2,11-12,14-16H2,1H3,(H,29,34)/t20-,25-/m1/s1.
What are the key properties of [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate?
[(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate has a molecular weight of 548.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-ethoxypyrrolidin-2-yl] N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate is sourced from PubChem (CID 91559261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).