(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 120952745

IUPAC(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12-10-19(11-15(12)17(21)22)16(20)13-2-4-14(5-3-13)18-6-8-23-9-7-18/h2-5,12,15H,6-11H2,1H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyZQFJLYYPSWTGPB-IUODEOHRSA-N
MW318.37 g/mol
LogP1.32
Rot. Bonds3

About (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952745) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120952745
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12-10-19(11-15(12)17(21)22)16(20)13-2-4-14(5-3-13)18-6-8-23-9-7-18/h2-5,12,15H,6-11H2,1H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyZQFJLYYPSWTGPB-IUODEOHRSA-N
XLogP1.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
[4-[1-(4-morpholin-4-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840390
(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953061
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
[(2S)-2,4-dimethylpiperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 97094095
4-methyl-1-(5-methylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 114819005
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(4-morpholin-4-ylphenyl)methanone
CID 157013660

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120952745) is (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZQFJLYYPSWTGPB-IUODEOHRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-10-19(11-15(12)17(21)22)16(20)13-2-4-14(5-3-13)18-6-8-23-9-7-18/h2-5,12,15H,6-11H2,1H3,(H,21,22)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).