(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide

C19H26ClN3O3 — CID 118482697

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C19H26ClN3O3/c1-18(2)11-19(18,26)17(25)23-7-3-4-15(23)16(24)22-10-13-8-14(20)6-5-12(13)9-21/h5-6,8,15,26H,3-4,7,9-11,21H2,1-2H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyPTQZRJVGJCTSIV-KXBFYZLASA-N
MW379.89 g/mol
LogP1.57
Rot. Bonds5

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 118482697) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID118482697
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C19H26ClN3O3/c1-18(2)11-19(18,26)17(25)23-7-3-4-15(23)16(24)22-10-13-8-14(20)6-5-12(13)9-21/h5-6,8,15,26H,3-4,7,9-11,21H2,1-2H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyPTQZRJVGJCTSIV-KXBFYZLASA-N
XLogP1.57
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393000
(S)-1-(2-Hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393175
(S)-1-((R)-3-Cyclopropyl-2-hydroxy-3-methyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 10340574
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 11740591
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 12052450
(S)-1-((R)-2-Hydroxy-3-methyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393086
(S)-1-((S)-2-Hydroxy-2-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393132
(S)-1-((R)-2-Hydroxy-2-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393152
(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 45142001
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 45142004
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76310539
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154979030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 118482697) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide is CC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is PTQZRJVGJCTSIV-KXBFYZLASA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-18(2)11-19(18,26)17(25)23-7-3-4-15(23)16(24)22-10-13-8-14(20)6-5-12(13)9-21/h5-6,8,15,26H,3-4,7,9-11,21H2,1-2H3,(H,22,24)/t15-,19-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118482697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).