methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate

C20H19Cl2N3O2 — CID 46224692

IUPACmethyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H19Cl2N3O2/c1-27-20(26)24-9-8-17(13-24)25(12-15-4-2-3-5-18(15)21)16-7-6-14(11-23)19(22)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyNVOCQOGZMRFZMI-KRWDZBQOSA-N
MW404.30 g/mol
LogP4.71
Rot. Bonds4

About methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate

methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate (PubChem CID 46224692) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate
PubChem CID46224692
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Namemethyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H19Cl2N3O2/c1-27-20(26)24-9-8-17(13-24)25(12-15-4-2-3-5-18(15)21)16-7-6-14(11-23)19(22)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyNVOCQOGZMRFZMI-KRWDZBQOSA-N
XLogP4.71
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661549
2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
(S)-4-((2-bromobenzyl)(1-propionylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 46224706
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122
2-chloro-4-((2,5-dichlorobenzyl)((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)amino)benzonitrile
CID 24990839

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate (CID 46224692) is methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate?
The InChIKey is NVOCQOGZMRFZMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-27-20(26)24-9-8-17(13-24)25(12-15-4-2-3-5-18(15)21)16-7-6-14(11-23)19(22)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).