N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C16H18N2O6 — CID 95982857

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC[C@@](O)(CNC(=O)CN1C(=O)CCC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O6/c1-16(22,10-2-3-11-12(6-10)24-9-23-11)8-17-13(19)7-18-14(20)4-5-15(18)21/h2-3,6,22H,4-5,7-9H2,1H3,(H,17,19)/t16-/m1/s1
InChIKeySYMZTBCWQJZVAS-MRXNPFEDSA-N
MW334.33 g/mol
LogP-0.11
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 95982857) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID95982857
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC[C@@](O)(CNC(=O)CN1C(=O)CCC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O6/c1-16(22,10-2-3-11-12(6-10)24-9-23-11)8-17-13(19)7-18-14(20)4-5-15(18)21/h2-3,6,22H,4-5,7-9H2,1H3,(H,17,19)/t16-/m1/s1
InChIKeySYMZTBCWQJZVAS-MRXNPFEDSA-N
XLogP-0.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-cyclopentylsulfanylacetamide
CID 71806235
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
CID 100699977
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,4-dichlorophenoxy)acetamide
CID 71781908
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
CID 71781885

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 95982857) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is C[C@@](O)(CNC(=O)CN1C(=O)CCC1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is SYMZTBCWQJZVAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(22,10-2-3-11-12(6-10)24-9-23-11)8-17-13(19)7-18-14(20)4-5-15(18)21/h2-3,6,22H,4-5,7-9H2,1H3,(H,17,19)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 334.33 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 95982857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).