(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate

C18H22N2O5 — CID 68850566

IUPAC(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O)C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)20(17(24)25)10-12(21)8-11(20)9-19-15(22)13-6-4-5-7-14(13)16(19)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12+,20?/m1/s1
InChIKeyGUGJWPXVQRRMHD-NPMNHOIDSA-N
MW346.38 g/mol
LogP0.37
Rot. Bonds2

About (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate

(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate (PubChem CID 68850566) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate
PubChem CID68850566
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O)C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)20(17(24)25)10-12(21)8-11(20)9-19-15(22)13-6-4-5-7-14(13)16(19)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12+,20?/m1/s1
InChIKeyGUGJWPXVQRRMHD-NPMNHOIDSA-N
XLogP0.37
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
ethane;2-[[2-(4-methylphenyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 142479304
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
tert-butyl N-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 69256652
CID 135010027
CID 135010027
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate (CID 68850566) is (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O)C[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate?
The InChIKey is GUGJWPXVQRRMHD-NPMNHOIDSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)20(17(24)25)10-12(21)8-11(20)9-19-15(22)13-6-4-5-7-14(13)16(19)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12+,20?/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate?
(2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68850566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).