(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate

C14H13ClNO5- — CID 86739567

IUPAC(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOc1ccc(C(=O)N2CCC([C@@H](Cl)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C14H14ClNO5/c1-21-9-4-2-8(3-5-9)12(17)16-7-6-10(13(16)18)11(15)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,19,20)/p-1/t10?,11-/m1/s1
InChIKeyDFKOBHPXKMSWFO-RRKGBCIJSA-M
MW310.71 g/mol
LogP0.04
Rot. Bonds4

About (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate

(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate (PubChem CID 86739567) has the molecular formula C14H13ClNO5- and a molecular weight of 310.71 g/mol. Its IUPAC name is (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate
PubChem CID86739567
Molecular FormulaC14H13ClNO5-
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate
SMILESCOc1ccc(C(=O)N2CCC([C@@H](Cl)C(=O)[O-])C2=O)cc1
InChIInChI=1S/C14H14ClNO5/c1-21-9-4-2-8(3-5-9)12(17)16-7-6-10(13(16)18)11(15)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,19,20)/p-1/t10?,11-/m1/s1
InChIKeyDFKOBHPXKMSWFO-RRKGBCIJSA-M
XLogP0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 15855714
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
N-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]formamide
CID 174675557
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925833
4-(4-methoxybenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708980
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-methoxyphenyl)methanone
CID 10355250
(3,4-dichlorophenyl)-(4-hydroxy-7-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110637100

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate (CID 86739567) is (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate is COc1ccc(C(=O)N2CCC([C@@H](Cl)C(=O)[O-])C2=O)cc1.
What is the InChIKey of (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is DFKOBHPXKMSWFO-RRKGBCIJSA-M. The full InChI is InChI=1S/C14H14ClNO5/c1-21-9-4-2-8(3-5-9)12(17)16-7-6-10(13(16)18)11(15)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,19,20)/p-1/t10?,11-/m1/s1.
What are the key properties of (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate?
(2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 310.71 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-[1-(4-methoxybenzoyl)-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 86739567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).