(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid

C18H26N2O4 — CID 124610415

IUPAC(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCOc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-3-19(4-2)11-12-24-16-7-5-14(6-8-16)17(21)20-10-9-15(13-20)18(22)23/h5-8,15H,3-4,9-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyORNYLPXKITWANZ-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.95
Rot. Bonds8

About (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610415) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124610415
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCOc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-3-19(4-2)11-12-24-16-7-5-14(6-8-16)17(21)20-10-9-15(13-20)18(22)23/h5-8,15H,3-4,9-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyORNYLPXKITWANZ-HNNXBMFYSA-N
XLogP1.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone
CID 119638759
[4-(1-aminoethyl)piperidin-1-yl]-[4-[2-(diethylamino)ethoxy]phenyl]methanone
CID 119520334
N-[[1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-yl]methyl]acetamide
CID 51123387
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
1-(4-chlorobenzoyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]piperidine-3-carboxamide
CID 55527967
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid (CID 124610415) is (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid is CCN(CC)CCOc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ORNYLPXKITWANZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-19(4-2)11-12-24-16-7-5-14(6-8-16)17(21)20-10-9-15(13-20)18(22)23/h5-8,15H,3-4,9-13H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).