1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid

C17H20N2O7S — CID 118519573

IUPAC1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
SMILESCC([C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)S(=O)(=O)O
InChIInChI=1S/C17H20N2O7S/c1-10(27(22,23)24)16-13-9-25-14-8-11(18-7-3-2-4-15(18)20)5-6-12(14)19(13)17(21)26-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3,(H,22,23,24)/t10?,13-,16-/m0/s1
InChIKeyTVJXCMRVJJKZGK-WIXVZTRSSA-N
MW396.42 g/mol
LogP1.57
Rot. Bonds3

About 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid

1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid (PubChem CID 118519573) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
PubChem CID118519573
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
SMILESCC([C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)S(=O)(=O)O
InChIInChI=1S/C17H20N2O7S/c1-10(27(22,23)24)16-13-9-25-14-8-11(18-7-3-2-4-15(18)20)5-6-12(14)19(13)17(21)26-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3,(H,22,23,24)/t10?,13-,16-/m0/s1
InChIKeyTVJXCMRVJJKZGK-WIXVZTRSSA-N
XLogP1.57
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587
1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxylic acid
CID 123824235
(3R,3aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295553
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295557
2-[[(3S,3aS)-7-[(4R)-4-(hydroxymethyl)-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]isoindole-1,3-dione
CID 118581551
N-(5-chlorothiophen-2-yl)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
CID 123666501
benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
CID 90295747
5-(hydroxymethyl)-3-[2-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 130413931
5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123895432
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
CID 118519581
N-[[(3S,3aS)-7-[4-(benzenesulfonyl)-2-oxopiperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 118519594
(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158517792

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The IUPAC name of 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid (CID 118519573) is 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The canonical SMILES for 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid is CC([C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)S(=O)(=O)O.
What is the InChIKey of 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The InChIKey is TVJXCMRVJJKZGK-WIXVZTRSSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-10(27(22,23)24)16-13-9-25-14-8-11(18-7-3-2-4-15(18)20)5-6-12(14)19(13)17(21)26-16/h5-6,8,10,13,16H,2-4,7,9H2,1H3,(H,22,23,24)/t10?,13-,16-/m0/s1.
What are the key properties of 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid has a molecular weight of 396.42 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 118519573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).