methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate

C13H14ClN3O2 — CID 71996057

IUPACmethyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H14ClN3O2/c1-19-13(18)17-5-4-11(8-17)16-10-3-2-9(7-15)12(14)6-10/h2-3,6,11,16H,4-5,8H2,1H3
InChIKeyWVKMVAKTUNHXKN-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.46
Rot. Bonds2

About methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate

methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate (PubChem CID 71996057) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate
PubChem CID71996057
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namemethyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H14ClN3O2/c1-19-13(18)17-5-4-11(8-17)16-10-3-2-9(7-15)12(14)6-10/h2-3,6,11,16H,4-5,8H2,1H3
InChIKeyWVKMVAKTUNHXKN-UHFFFAOYSA-N
XLogP2.46
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate (CID 71996057) is methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate is COC(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate?
The InChIKey is WVKMVAKTUNHXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-19-13(18)17-5-4-11(8-17)16-10-3-2-9(7-15)12(14)6-10/h2-3,6,11,16H,4-5,8H2,1H3.
What are the key properties of methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate?
methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71996057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).