2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C16H22N2O4 — CID 128970737

IUPAC2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)cc1C
InChIInChI=1S/C16H22N2O4/c1-10-4-5-12(6-11(10)2)16(22)18-7-13(14(19)8-18)17(3)9-15(20)21/h4-6,13-14,19H,7-9H2,1-3H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyJSTJSWPZPNYIFE-ARLHGKGLSA-N
MW306.36 g/mol
LogP0.51
Rot. Bonds4

About 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 128970737) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID128970737
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)cc1C
InChIInChI=1S/C16H22N2O4/c1-10-4-5-12(6-11(10)2)16(22)18-7-13(14(19)8-18)17(3)9-15(20)21/h4-6,13-14,19H,7-9H2,1-3H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyJSTJSWPZPNYIFE-ARLHGKGLSA-N
XLogP0.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323967
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
CID 129325415
(3,4-dimethylphenyl)-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]methanone
CID 154866258
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
CID 124918052
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 113003438
(3-hydroxyazetidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103957501
2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346985
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 128970737) is 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is Cc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)cc1C.
What is the InChIKey of 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is JSTJSWPZPNYIFE-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-4-5-12(6-11(10)2)16(22)18-7-13(14(19)8-18)17(3)9-15(20)21/h4-6,13-14,19H,7-9H2,1-3H3,(H,20,21)/t13?,14-/m1/s1.
What are the key properties of 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 128970737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).