N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

C17H22ClN3O4 — CID 120506827

IUPACN-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-10(8-18)19-15(21)11-4-5-13-14(7-11)17(23)20(16(13)22)9-12-3-2-6-24-12;/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3,(H,19,21);1H/t10-,12?;/m0./s1
InChIKeyOYZKUTQLKVYUCD-JQQXDGTNSA-N
MW367.83 g/mol
LogP0.96
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 120506827) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
PubChem CID120506827
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl
InChIInChI=1S/C17H21N3O4.ClH/c1-10(8-18)19-15(21)11-4-5-13-14(7-11)17(23)20(16(13)22)9-12-3-2-6-24-12;/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3,(H,19,21);1H/t10-,12?;/m0./s1
InChIKeyOYZKUTQLKVYUCD-JQQXDGTNSA-N
XLogP0.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119613998
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 51950187
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
CID 46479062
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(1,2-diphenylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55372734

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (CID 120506827) is N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is OYZKUTQLKVYUCD-JQQXDGTNSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c1-10(8-18)19-15(21)11-4-5-13-14(7-11)17(23)20(16(13)22)9-12-3-2-6-24-12;/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3,(H,19,21);1H/t10-,12?;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120506827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).