1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid

C19H26N2O4 — CID 74138603

IUPAC1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CN(Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C19H26N2O4/c1-13-10-20(11-14(2)25-13)12-15-5-7-16(8-6-15)18(22)21-9-3-4-17(21)19(23)24/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyKETUNORRLOEWFB-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid

1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 74138603) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID74138603
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CN(Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C19H26N2O4/c1-13-10-20(11-14(2)25-13)12-15-5-7-16(8-6-15)18(22)21-9-3-4-17(21)19(23)24/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyKETUNORRLOEWFB-UHFFFAOYSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
CID 124829290
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694666
[(2S)-2-(aminomethyl)piperidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694657
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 125153505
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone
CID 98788015
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 55625282
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 74138603) is 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is CC1CN(Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC(C)O1.
What is the InChIKey of 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KETUNORRLOEWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-10-20(11-14(2)25-13)12-15-5-7-16(8-6-15)18(22)21-9-3-4-17(21)19(23)24/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 74138603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).