3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide

C16H17ClN2O4 — CID 40869687

IUPAC3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C16H17ClN2O4/c17-6-5-14(20)18-10-3-4-12-13(8-10)16(22)19(15(12)21)9-11-2-1-7-23-11/h3-4,8,11H,1-2,5-7,9H2,(H,18,20)/t11-/m0/s1
InChIKeyLHJRQKJISXMMEX-NSHDSACASA-N
MW336.78 g/mol
LogP2.03
Rot. Bonds5

About 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide

3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide (PubChem CID 40869687) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
PubChem CID40869687
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C16H17ClN2O4/c17-6-5-14(20)18-10-3-4-12-13(8-10)16(22)19(15(12)21)9-11-2-1-7-23-11/h3-4,8,11H,1-2,5-7,9H2,(H,18,20)/t11-/m0/s1
InChIKeyLHJRQKJISXMMEX-NSHDSACASA-N
XLogP2.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]propanamide
CID 17362217
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362533
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-phenylethylsulfanyl)acetamide
CID 17362378
2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362294
(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
CID 17362362
5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 168638640
2-(3,4-dimethylphenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362276
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide?
The IUPAC name of 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide (CID 40869687) is 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide?
The canonical SMILES for 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide is O=C(CCCl)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide?
The InChIKey is LHJRQKJISXMMEX-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-6-5-14(20)18-10-3-4-12-13(8-10)16(22)19(15(12)21)9-11-2-1-7-23-11/h3-4,8,11H,1-2,5-7,9H2,(H,18,20)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide?
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide has a molecular weight of 336.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide is sourced from PubChem (CID 40869687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).