(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C16H18N2O6 — CID 119942820

IUPAC(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(16(21)22)17-14(19)11-4-5-18(15(11)20)10-2-3-12-13(8-10)24-7-6-23-12/h2-3,8-9,11H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-,11?/m0/s1
InChIKeyDCCDOZNSESCISL-FTNKSUMCSA-N
MW334.33 g/mol
LogP0.40
Rot. Bonds4

About (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119942820) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119942820
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(16(21)22)17-14(19)11-4-5-18(15(11)20)10-2-3-12-13(8-10)24-7-6-23-12/h2-3,8-9,11H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-,11?/m0/s1
InChIKeyDCCDOZNSESCISL-FTNKSUMCSA-N
XLogP0.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120615547
N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119666731
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119942820) is (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is DCCDOZNSESCISL-FTNKSUMCSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(16(21)22)17-14(19)11-4-5-18(15(11)20)10-2-3-12-13(8-10)24-7-6-23-12/h2-3,8-9,11H,4-7H2,1H3,(H,17,19)(H,21,22)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 334.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119942820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).