(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid

C18H22N2O8S — CID 58181715

IUPAC(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C18H22N2O8S/c1-12(21)28-16(18(23)24)15-17(22)20(10-11-27-15)13-4-6-14(7-5-13)29(25,26)19-8-2-3-9-19/h4-7,15-16H,2-3,8-11H2,1H3,(H,23,24)/t15-,16-/m1/s1
InChIKeyZQODRGNVPUKBIU-HZPDHXFCSA-N
MW426.45 g/mol
LogP0.22
Rot. Bonds6

About (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid (PubChem CID 58181715) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid
PubChem CID58181715
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C18H22N2O8S/c1-12(21)28-16(18(23)24)15-17(22)20(10-11-27-15)13-4-6-14(7-5-13)29(25,26)19-8-2-3-9-19/h4-7,15-16H,2-3,8-11H2,1H3,(H,23,24)/t15-,16-/m1/s1
InChIKeyZQODRGNVPUKBIU-HZPDHXFCSA-N
XLogP0.22
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 58181728
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-morpholin-4-ylsulfonylphenyl)-3-oxomorpholin-2-yl]acetamide
CID 58181550
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
4-(2-methylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 110343753
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid (CID 58181715) is (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid?
The InChIKey is ZQODRGNVPUKBIU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-12(21)28-16(18(23)24)15-17(22)20(10-11-27-15)13-4-6-14(7-5-13)29(25,26)19-8-2-3-9-19/h4-7,15-16H,2-3,8-11H2,1H3,(H,23,24)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid has a molecular weight of 426.45 g/mol, XLogP of 0.22, 6 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)-3-oxo-4-(4-pyrrolidin-1-ylsulfonylphenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 58181715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).