(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

C16H22N2O3 — CID 119366172

IUPAC(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-10-17(2)13-8-6-12(7-9-13)15(19)18-11-4-5-14(18)16(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyCCEBRVRMCLMEQJ-AWEZNQCLSA-N
MW290.36 g/mol
LogP2.22
Rot. Bonds5

About (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119366172) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119366172
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-10-17(2)13-8-6-12(7-9-13)15(19)18-11-4-5-14(18)16(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyCCEBRVRMCLMEQJ-AWEZNQCLSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119372126
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(3-aminopiperidin-1-yl)-[4-[methyl(propyl)amino]phenyl]methanone
CID 119381942
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119365340
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (CID 119366172) is (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is CCCN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CCEBRVRMCLMEQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10-17(2)13-8-6-12(7-9-13)15(19)18-11-4-5-14(18)16(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).