N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide

C23H23ClN2O4 — CID 51950187

IUPACN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESC[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
InChIInChI=1S/C23H23ClN2O4/c1-14(10-15-4-2-5-17(24)11-15)25-21(27)16-7-8-19-20(12-16)23(29)26(22(19)28)13-18-6-3-9-30-18/h2,4-5,7-8,11-12,14,18H,3,6,9-10,13H2,1H3,(H,25,27)/t14-,18+/m0/s1
InChIKeyFRXBGBZEVUMWAS-KBXCAEBGSA-N
MW426.90 g/mol
LogP3.48
Rot. Bonds6

About N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide

N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide (PubChem CID 51950187) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
PubChem CID51950187
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESC[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O
InChIInChI=1S/C23H23ClN2O4/c1-14(10-15-4-2-5-17(24)11-15)25-21(27)16-7-8-19-20(12-16)23(29)26(22(19)28)13-18-6-3-9-30-18/h2,4-5,7-8,11-12,14,18H,3,6,9-10,13H2,1H3,(H,25,27)/t14-,18+/m0/s1
InChIKeyFRXBGBZEVUMWAS-KBXCAEBGSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide (CID 51950187) is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide is C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The InChIKey is FRXBGBZEVUMWAS-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-14(10-15-4-2-5-17(24)11-15)25-21(27)16-7-8-19-20(12-16)23(29)26(22(19)28)13-18-6-3-9-30-18/h2,4-5,7-8,11-12,14,18H,3,6,9-10,13H2,1H3,(H,25,27)/t14-,18+/m0/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 51950187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).