ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate

C22H23Cl2N3O2 — CID 44517751

IUPACethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23Cl2N3O2/c1-2-29-22(28)15-26-10-9-19(14-26)27(13-17-5-3-4-6-20(17)23)18-8-7-16(12-25)21(24)11-18/h3-8,11,19H,2,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyHYSCSNBHRFKTPX-IBGZPJMESA-N
MW432.35 g/mol
LogP4.51
Rot. Bonds7

About ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate

ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate (PubChem CID 44517751) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate
PubChem CID44517751
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Nameethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H23Cl2N3O2/c1-2-29-22(28)15-26-10-9-19(14-26)27(13-17-5-3-4-6-20(17)23)18-8-7-16(12-25)21(24)11-18/h3-8,11,19H,2,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyHYSCSNBHRFKTPX-IBGZPJMESA-N
XLogP4.51
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate (CID 44517751) is ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate is CCOC(=O)CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate?
The InChIKey is HYSCSNBHRFKTPX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-2-29-22(28)15-26-10-9-19(14-26)27(13-17-5-3-4-6-20(17)23)18-8-7-16(12-25)21(24)11-18/h3-8,11,19H,2,9-10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate?
ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate has a molecular weight of 432.35 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 44517751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).