[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid

C19H21N3O7 — CID 146296881

IUPAC[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1COCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H21N3O7/c23-16-4-3-14(17(24)21-16)22-8-10-7-11(1-2-12(10)18(22)25)29-15-5-6-28-9-13(15)20-19(26)27/h1-2,7,13-15,20H,3-6,8-9H2,(H,26,27)(H,21,23,24)/t13-,14?,15-/m0/s1
InChIKeyCUBWLQUBMRBGGA-LWEDLAQUSA-N
MW403.39 g/mol
LogP0.25
Rot. Bonds4

About [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid

[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid (PubChem CID 146296881) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid
PubChem CID146296881
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1COCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H21N3O7/c23-16-4-3-14(17(24)21-16)22-8-10-7-11(1-2-12(10)18(22)25)29-15-5-6-28-9-13(15)20-19(26)27/h1-2,7,13-15,20H,3-6,8-9H2,(H,26,27)(H,21,23,24)/t13-,14?,15-/m0/s1
InChIKeyCUBWLQUBMRBGGA-LWEDLAQUSA-N
XLogP0.25
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296752
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
tert-butyl N-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]carbamate
CID 146764266
3-[6-[(1S,2R)-2-(oxan-4-ylmethylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296771
[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl] carbamate
CID 175127633
3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296637
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[6-[(2R)-2-aminocyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153392031
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[2-(3-hydroxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296643
3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469942
3-[6-[(1R,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300460

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid (CID 146296881) is [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid is O=C(O)N[C@H]1COCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid?
The InChIKey is CUBWLQUBMRBGGA-LWEDLAQUSA-N. The full InChI is InChI=1S/C19H21N3O7/c23-16-4-3-14(17(24)21-16)22-8-10-7-11(1-2-12(10)18(22)25)29-15-5-6-28-9-13(15)20-19(26)27/h1-2,7,13-15,20H,3-6,8-9H2,(H,26,27)(H,21,23,24)/t13-,14?,15-/m0/s1.
What are the key properties of [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid?
[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid has a molecular weight of 403.39 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid is sourced from PubChem (CID 146296881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).