(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid

C21H26N2O8 — CID 58290632

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCO[C@H]1CCN(C(=O)Cc2cccc(N3CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C3=O)c2)C1
InChIInChI=1S/C21H26N2O8/c1-13(24)31-19(21(27)28)18-20(26)23(8-9-30-18)15-5-3-4-14(10-15)11-17(25)22-7-6-16(12-22)29-2/h3-5,10,16,18-19H,6-9,11-12H2,1-2H3,(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyGBTIDPZRAMOCEZ-QXAKKESOSA-N
MW434.45 g/mol
LogP0.22
Rot. Bonds7

About (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 58290632) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID58290632
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCO[C@H]1CCN(C(=O)Cc2cccc(N3CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C3=O)c2)C1
InChIInChI=1S/C21H26N2O8/c1-13(24)31-19(21(27)28)18-20(26)23(8-9-30-18)15-5-3-4-14(10-15)11-17(25)22-7-6-16(12-22)29-2/h3-5,10,16,18-19H,6-9,11-12H2,1-2H3,(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyGBTIDPZRAMOCEZ-QXAKKESOSA-N
XLogP0.22
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290529
2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
CID 76717395
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290546
1-(3-methoxypyrrolidin-1-yl)-2-(3-methylsulfanylphenyl)ethanone
CID 123779401
2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
CID 136625641
2-(3-aminophenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 62499161
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985
(2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58181883
2-acetyloxy-2-[4-[6-(1-acetyloxycyclobutyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid
CID 118591141
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62498335

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid (CID 58290632) is (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid is CO[C@H]1CCN(C(=O)Cc2cccc(N3CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C3=O)c2)C1.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is GBTIDPZRAMOCEZ-QXAKKESOSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-13(24)31-19(21(27)28)18-20(26)23(8-9-30-18)15-5-3-4-14(10-15)11-17(25)22-7-6-16(12-22)29-2/h3-5,10,16,18-19H,6-9,11-12H2,1-2H3,(H,27,28)/t16-,18+,19+/m0/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 434.45 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 58290632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).