(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

C18H26N2O3 — CID 119372126

IUPAC(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(CC)c1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O3/c1-3-5-12-19(4-2)15-10-8-14(9-11-15)17(21)20-13-6-7-16(20)18(22)23/h8-11,16H,3-7,12-13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyUCOVYCVMCBCTPP-MRXNPFEDSA-N
MW318.42 g/mol
LogP3.00
Rot. Bonds7

About (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119372126) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119372126
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(CC)c1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O3/c1-3-5-12-19(4-2)15-10-8-14(9-11-15)17(21)20-13-6-7-16(20)18(22)23/h8-11,16H,3-7,12-13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyUCOVYCVMCBCTPP-MRXNPFEDSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119366172
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
CID 119631656
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(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
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
CID 19857694
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (CID 119372126) is (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is CCCCN(CC)c1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UCOVYCVMCBCTPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-5-12-19(4-2)15-10-8-14(9-11-15)17(21)20-13-6-7-16(20)18(22)23/h8-11,16H,3-7,12-13H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119372126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).