[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate

C21H26ClN3O5 — CID 54191006

IUPAC[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O5/c1-14(26)30-13-19(27)17-4-2-10-24(17)20(28)18-5-3-11-25(18)21(29)23-12-15-6-8-16(22)9-7-15/h6-9,17-18H,2-5,10-13H2,1H3,(H,23,29)/t17-,18-/m0/s1
InChIKeyPIMXOGSXORLDKK-ROUUACIJSA-N
MW435.91 g/mol
LogP2.14
Rot. Bonds6

About [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate

[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate (PubChem CID 54191006) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
PubChem CID54191006
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O5/c1-14(26)30-13-19(27)17-4-2-10-24(17)20(28)18-5-3-11-25(18)21(29)23-12-15-6-8-16(22)9-7-15/h6-9,17-18H,2-5,10-13H2,1H3,(H,23,29)/t17-,18-/m0/s1
InChIKeyPIMXOGSXORLDKK-ROUUACIJSA-N
XLogP2.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate
CID 19437102
1-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 155944780
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate (CID 54191006) is [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
The InChIKey is PIMXOGSXORLDKK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-14(26)30-13-19(27)17-4-2-10-24(17)20(28)18-5-3-11-25(18)21(29)23-12-15-6-8-16(22)9-7-15/h6-9,17-18H,2-5,10-13H2,1H3,(H,23,29)/t17-,18-/m0/s1.
What are the key properties of [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate?
[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate has a molecular weight of 435.91 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 54191006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).